Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 105, 2007 - Issue 23-24
Submit an article Journal homepage
406
Views
104
CrossRef citations to date
0
Altmetric
Invited Article

Experimental, semi-experimental and ab initio equilibrium structures

J. Demaison Laboratoire de Physique des Lasers, Atomes, et Molécules, UMR CNRS 8523, Université de Lille I, F-59655 Villeneuve d'Ascq Cédex, FranceCorrespondence[email protected]
Pages 3109-3138 | Received 11 Oct 2007, Accepted 22 Oct 2007, Published online: 02 Dec 2010

Citations (104)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (6)

Emmanouil Semidalas & Jan M. L. Martin. (2023) Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?. Molecular Physics 0:0.
Read now
Alexander V. Belyakov, Roman Yu. Kulishenko & Alexander A. Oskorbin. (2019) Semiexperimental equilibrium molecular structures of the maleimide and phthalimide. Molecular Physics 117:9-12, pages 1097-1103.
Read now
Jean Demaison, Heinz Dieter Rudolph & AttilaG. Császár. (2013) Deformation of the benzene ring upon fluorination: equilibrium structures of all fluorobenzenes. Molecular Physics 111:9-11, pages 1539-1562.
Read now
David Feller, Kirk A. Peterson & David A. Dixon. (2012) Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies. Molecular Physics 110:19-20, pages 2381-2399.
Read now
Manuele Lamarra & Riccardo Tarroni. (2011) Ab initio structures and quartic force fields of phosphine oxide and phosphine sulphide. Molecular Physics 109:17-18, pages 2095-2104.
Read now
Cristina Puzzarini, John F. Stanton & Jürgen Gauss. (2010) Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy. International Reviews in Physical Chemistry 29:2, pages 273-367.
Read now

Articles from other publishers (98)

Cristina Puzzarini, Hexu Ye & Silvia Alessandrini. (2023) Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization. Journal of Computational Chemistry 45:11, pages 777-786.
Crossref
Marco Mendolicchio & Vincenzo Barone. (2024) Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions. Journal of Chemical Theory and Computation 20:7, pages 2842-2857.
Crossref
Lina Uribe, Silvia Di Grande, Luigi Crisci, Federico Lazzari, Marco Mendolicchio & Vincenzo Barone. (2024) Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol. The Journal of Physical Chemistry A 128:13, pages 2629-2642.
Crossref
Nitai P. Sahoo, Peter R. Franke & John F. Stanton. (2024) On the performance of composite schemes in determining equilibrium molecular structures. Journal of Computational Chemistry.
Crossref
Federico Lazzari, Marco Mendolicchio & Vincenzo Barone. (2024) Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach. The Journal of Physical Chemistry A 128:7, pages 1385-1395.
Crossref
Vincenzo Barone. (2024) Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase. Physical Chemistry Chemical Physics 26:7, pages 5802-5821.
Crossref
Peter R. Franke & John F. Stanton. (2024) Influence of fourth-order vibrational corrections on semi-experimental (reSE) structures of linear molecules. The Journal of Chemical Physics 160:1.
Crossref
Marco Mendolicchio. (2023) Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy. Theoretical Chemistry Accounts 142:12.
Crossref
Yury V. Vishnevskiy. (2023) RotGT-2023: A benchmark data set of rotational g tensors . The Journal of Chemical Physics 159:16.
Crossref
Brian J. Esselman, Maria A. Zdanovskaia, Andrew N. Owen, John F. Stanton, R. Claude Woods & Robert J. McMahon. (2023) Precise Equilibrium Structure of Benzene. Journal of the American Chemical Society 145:40, pages 21785-21797.
Crossref
Nisha Mehta, Golokesh Santra & Jan M.L. Martin. (2023) Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?. Canadian Journal of Chemistry 101:9, pages 656-663.
Crossref
Benjamin Schröder. (2023) Ab Initio Rovibrational Spectroscopy of the Acetylide Anion. Molecules 28:15, pages 5700.
Crossref
Houston H. Smith, Brian J. Esselman, Samuel A. Wood, John F. Stanton, R. Claude Woods & Robert J. McMahon. (2023) Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene. The Journal of Chemical Physics 158:24.
Crossref
Peter R. Franke & John F. Stanton. (2023) Rotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants . The Journal of Physical Chemistry A 127:4, pages 924-937.
Crossref
Cristina Puzzarini & John F. Stanton. (2023) Connections between the accuracy of rotational constants and equilibrium molecular structures. Physical Chemistry Chemical Physics 25:3, pages 1421-1429.
Crossref
Natalja Vogt & Jean DemaisonNatalja Vogt & Jean Demaison. 2023. Equilibrium Structure of Free Molecules. Equilibrium Structure of Free Molecules 99 212 .
Hayley A. Bunn, Brian J. Esselman, Peter R. Franke, Samuel M. Kougias, Robert J. McMahon, John F. Stanton, Susanna L. Widicus Weaver & R. Claude Woods. (2022) Millimeter/Submillimeter-wave Spectroscopy and the Semi-experimental Equilibrium ( r e SE ) Structure of 1 H -1,2,4-Triazole ( c -C 2 H 3 N 3 ) . The Journal of Physical Chemistry A 126:44, pages 8196-8210.
Crossref
Arsh S. Hazrah, Mohamad H. Al-Jabiri & Wolfgang Jäger. (2022) Structure and conformations of 3-methylcatechol: A rotational spectroscopic and theoretical study. Journal of Molecular Spectroscopy 390, pages 111715.
Crossref
Cristian Buendía-Atencio, Aura Ximena Gómez Heredia, Darcy Parra Correa & Vaneza Paola Lorett Velásquez. (2022) Termoquímica computacional: en la búsqueda de la precisión química. Revista Colombiana de Ciencias Químico-Farmacéuticas 51:2.
Crossref
Philipp Buschmann, Kevin G. Lengsfeld, Jasmin Djahandideh & Jens-Uwe Grabow. (2022) From rotational resolved spectra to an extended increment system of planar moments allowing ad-hoc conformational identification – Exemplification by the broadband microwave spectrum of -hydroxyisobutyric acid . Journal of Molecular Structure 1250, pages 131805.
Crossref
Xiaolong Li, Lorenzo Spada, Silvia Alessandrini, Yang Zheng, Kevin Gregor Lengsfeld, Jens‐Uwe Grabow, Gang Feng, Cristina Puzzarini & Vincenzo Barone. (2021) Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran–Formaldehyde Complex. Angewandte Chemie International Edition 61:1.
Crossref
Xiaolong Li, Lorenzo Spada, Silvia Alessandrini, Yang Zheng, Kevin Gregor Lengsfeld, Jens‐Uwe Grabow, Gang Feng, Cristina Puzzarini & Vincenzo Barone. (2021) Gestapelt, nicht geklebt: Enthüllung der π→π*‐Wechselwirkung mithilfe des Benzofuran‐Formaldehyd‐Komplexes. Angewandte Chemie 134:1.
Crossref
Adam Kraśnicki, Zbigniew Kisiel & Jean-Claude Guillemin. (2021) From Molecular to Cluster Properties: Rotational Spectroscopy of 2-Aminopyridine and of Its Biomimetic Cluster with Water. Molecules 26:22, pages 6870.
Crossref
Giorgia Ceselin, Vincenzo Barone & Nicola Tasinato. (2021) Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of Chemical Theory and Computation 17:11, pages 7290-7311.
Crossref
Christina Dindić, Arne Lüchow, Natalja Vogt, Jean Demaison & Ha Vinh Lam Nguyen. (2021) Equilibrium Structure in the Presence of Methyl Internal Rotation: Microwave Spectroscopy and Quantum Chemistry Study of the Two Conformers of 2-Acetylfuran. The Journal of Physical Chemistry A 125:23, pages 4986-4997.
Crossref
Christian Henrichs, Marie-Luise Hebestreit, Daniel Krügler & Michael Schmitt. (2021) Structural changes upon electronic excitation in 1,3-dimethoxybenzene from Franck-Condon/rotational constants fits of the fluorescence emission spectra . Journal of Molecular Structure 1233, pages 130106.
Crossref
Shefali Saxena, Sanjana Panchagnula, M. Eugenia Sanz, Cristóbal Pérez, Luca Evangelisti & Brooks H. Pate. (2020) Structural Changes Induced by Quinones: High‐Resolution Microwave Study of 1,4‐Naphthoquinone. ChemPhysChem 21:23, pages 2579-2584.
Crossref
Zbigniew Kisiel, Ewa Białkowska-Jaworska, Junhua Chen, Lech Pszczółkowski, Paweł Gawryś & Jerzy Kosarzewski. (2020) Rotational spectroscopy and precise molecular structure of 1,2-dichlorobenzene. Journal of Molecular Spectroscopy 374, pages 111380.
Crossref
Hexu Ye, Marco Mendolicchio, Holger Kruse, Cristina Puzzarini, Malgorzata Biczysko & Vincenzo Barone. (2020) The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism. Journal of Molecular Structure 1211, pages 127933.
Crossref
Jean Demaison & Natalja VogtJean Demaison & Natalja Vogt. 2020. Accurate Structure Determination of Free Molecules. Accurate Structure Determination of Free Molecules 127 166 .
Jean Demaison & Natalja VogtJean Demaison & Natalja Vogt. 2020. Accurate Structure Determination of Free Molecules. Accurate Structure Determination of Free Molecules 7 52 .
Iciar Uriarte, Felipe Reviriego, Camilla Calabrese, José Elguero, Zbigniew Kisiel, Ibon Alkorta & Emilio J. Cocinero. (2019) Bond Length Alternation Observed Experimentally: The Case of 1 H ‐Indazole . Chemistry – A European Journal 25:43, pages 10172-10178.
Crossref
Rizalina Tama Saragi, Marcos Juanes, José Luis Abad, Alberto Lesarri, Ruth Pinacho & José Emiliano Rubio. (2019) Rotational spectroscopy of organophosphorous chemical agents: cresyl and phenyl saligenin phosphates. Physical Chemistry Chemical Physics 21:30, pages 16418-16422.
Crossref
Cristina Puzzarini, Julien Bloino, Nicola Tasinato & Vincenzo Barone. (2019) Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy. Chemical Reviews 119:13, pages 8131-8191.
Crossref
Jean Demaison, Natalja Vogt, Rizalina Tama Saragi, Marcos Juanes, Heinz Dieter Rudolph & Alberto Lesarri. (2018) The S−S Bridge: A Mixed Experimental‐Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide. ChemPhysChem 20:3, pages 366-373.
Crossref
Zbigniew Kisiel, Lech Pszczółkowski, Ewa Białkowska-Jaworska, Marek Jaworski, Iciar Uriarte, Francisco J. Basterretxea & Emilio J. Cocinero. (2018) Rotational spectroscopy update for the newly identified atmospheric ozone depleter CF3CCl3. Journal of Molecular Spectroscopy 352, pages 1-9.
Crossref
Sven Thorwirth, Michael E. Harding, John B. Dudek & Michael C. McCarthy. (2018) Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide. Journal of Molecular Spectroscopy 350, pages 10-17.
Crossref
W. James Morgan, Devin A. Matthews, Magnus Ringholm, Jay Agarwal, Justin Z. Gong, Kenneth Ruud, Wesley D. Allen, John F. Stanton & Henry F. SchaeferIIIIII. (2018) Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. Journal of Chemical Theory and Computation 14:3, pages 1333-1350.
Crossref
Cristina Puzzarini & Vincenzo Barone. (2018) Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry. Accounts of Chemical Research 51:2, pages 548-556.
Crossref
Takuya Den, Samuel Menzi, Hans-Martin Frey & Samuel Leutwyler. (2017) Accurate gas-phase structure of para -dioxane by fs Raman rotational coherence spectroscopy and ab initio calculations . The Journal of Chemical Physics 147:7.
Crossref
Iciar Uriarte, Zbigniew Kisiel, Ewa Białkowska-Jaworska, Lech Pszczółkowski, Patricia Ecija, Francisco J. Basterretxea & Emilio J. Cocinero. (2017) Comprehensive rotational spectroscopy of the newly identified atmospheric ozone depleter CF3CH2Cl. Journal of Molecular Spectroscopy 337, pages 37-45.
Crossref
Marco Mendolicchio, Emanuele Penocchio, Daniele Licari, Nicola Tasinato & Vincenzo Barone. (2017) Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures. Journal of Chemical Theory and Computation 13:6, pages 3060-3075.
Crossref
O. Dorosh, E. Białkowska-Jaworska, Z. Kisiel, L. Pszczółkowski, M. Kańska, T.M. Krygowski & H. Mäder. (2017) The complete molecular geometry and electric dipole moment of salicyl aldehyde from rotational spectroscopy. Journal of Molecular Spectroscopy 335, pages 3-12.
Crossref
Emanuele PenocchioMarco MendolicchioNicola TasinatoVincenzo Barone. (2016) Structural features of the carbon–sulfur chemical bond: a semi-experimental perspective. Canadian Journal of Chemistry 94:12, pages 1065-1076.
Crossref
David Feller. (2016) Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules. The Journal of Chemical Physics 144:1.
Crossref
D. Feller, K.A. Peterson & D.A. Dixon. 2016. 47 78 .
A. Bellili, R. Linguerri, M. Hochlaf & C. Puzzarini. (2015) Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species. The Journal of Chemical Physics 143:18.
Crossref
Philipp Kowalewski, Hans-Martin Frey, Daniel Infanger & Samuel Leutwyler. (2015) Probing the Structure, Pseudorotation, and Radial Vibrations of Cyclopentane by Femtosecond Rotational Raman Coherence Spectroscopy. The Journal of Physical Chemistry A 119:45, pages 11215-11225.
Crossref
Takuya Den, Hans-Martin Frey, Peter M. Felker & Samuel Leutwyler. (2015) Rotational constants and structure of para -difluorobenzene determined by femtosecond Raman coherence spectroscopy: A new transient type . The Journal of Chemical Physics 143:14.
Crossref
Emanuele Penocchio, Matteo Piccardo & Vincenzo Barone. (2015) Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route. Journal of Chemical Theory and Computation 11:10, pages 4689-4707.
Crossref
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Paola Cimino, Emanuele Penocchio & Cristina Puzzarini. (2015) CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study. Journal of Chemical Theory and Computation 11:9, pages 4342-4363.
Crossref
Cristina Puzzarini & Malgorzata Biczysko. (2014) Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex. The Journal of Physical Chemistry A 119:21, pages 5386-5395.
Crossref
Matteo Piccardo, Emanuele Penocchio, Cristina Puzzarini, Malgorzata Biczysko & Vincenzo Barone. (2015) Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules. The Journal of Physical Chemistry A 119:10, pages 2058-2082.
Crossref
Jean Demaison, Norman C. Craig, Peter Groner, Patricia Écija, Emilio J. Cocinero, Alberto Lesarri & Heinz Dieter Rudolph. (2014) Accurate Equilibrium Structures for Piperidine and Cyclohexane. The Journal of Physical Chemistry A 119:9, pages 1486-1493.
Crossref
Cristina Puzzarini & Malgorzata Biczysko. 2015. Structure Elucidation in Organic Chemistry. Structure Elucidation in Organic Chemistry 27 64 .
Ewa Białkowska-Jaworska, Lech Pszczółkowski & Zbigniew Kisiel. (2015) Comprehensive analysis of the rotational spectrum of 2,2-dichloropropane. Journal of Molecular Spectroscopy 308-309, pages 20-27.
Crossref
Norman C. Craig, Jean Demaison, Peter Groner, Heinz Dieter Rudolph & Natalja Vogt. (2014) Electron Delocalization in Polyenes: A Semiexperimental Equilibrium Structure for (3 E )-1,3,5-Hexatriene and Theoretical Structures for (3 Z ,5 Z )-, (3 E ,5 E )-, and (3 E ,5 Z )-1,3,5,7-Octatetraene . The Journal of Physical Chemistry A 119:1, pages 195-204.
Crossref
C. Puzzarini. 2015. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering.
Takuya S. Den, Hans-Martin Frey & Samuel Leutwyler. (2014) Accurate rotational constant and bond lengths of hexafluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations . The Journal of Chemical Physics 141:19.
Crossref
Vincenzo Barone, Malgorzata Biczysko & Ivan Carnimeo. 2014. Understanding Organometallic Reaction Mechanisms and Catalysis. Understanding Organometallic Reaction Mechanisms and Catalysis 249 320 .
Cristina Puzzarini, Emanuele Penocchio, Malgorzata Biczysko & Vincenzo Barone. (2014) Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment. The Journal of Physical Chemistry A 118:33, pages 6648-6656.
Crossref
Agnes Perrin, Andrea Flores Antognini, Xiaoqing Zeng, Helmut Beckers, Helge Willner & Guntram Rauhut. (2014) Vibrational Spectrum and Gas‐Phase Structure of Disulfur Dinitride (S 2 N 2 ) . Chemistry – A European Journal 20:33, pages 10323-10331.
Crossref
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino & Cristina Puzzarini. (2014) Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane. The Journal of Chemical Physics 141:3.
Crossref
Zbigniew Kisiel, Manfred Winnewisser, Brenda P. Winnewisser, Frank C. De Lucia, Dennis W. Tokaryk & Brant E. Billinghurst. (2013) Far-Infrared Spectrum of S(CN) 2 Measured with Synchrotron Radiation: Global Analysis of the Available High-Resolution Spectroscopic Data . The Journal of Physical Chemistry A 117:50, pages 13815-13824.
Crossref
Manuel Goubet, Pierre Asselin, Pascale Soulard & Bruno Madebène. (2013) Structural and Dynamic Properties of a Hydrogen Bond from the Study of the CH 3 Cl–HCl Complex and Isotopic Species . The Journal of Physical Chemistry A 117:47, pages 12569-12580.
Crossref
Natalja Vogt, Leonid S. Khaikin, Olga E. Grikina & Anatolii N. Rykov. (2013) A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations. Journal of Molecular Structure 1050, pages 114-121.
Crossref
Julia Schaefer, Anne Kraft, Stefanie Reininger, Gustavo Santiso‐Quinones, Daniel Himmel, Nils Trapp, Urs Gellrich, Bernhard Breit & Ingo Krossing. (2013) A Systematic Investigation of Coinage Metal Carbonyl Complexes Stabilized by Fluorinated Alkoxy Aluminates. Chemistry – A European Journal 19:37, pages 12468-12485.
Crossref
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino & Cristina Puzzarini. (2013) Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment. Journal of Chemical Theory and Computation 9:3, pages 1533-1547.
Crossref
Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone, Isabel Peña, Carlos Cabezas & José L. Alonso. (2013) Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study. Physical Chemistry Chemical Physics 15:39, pages 16965.
Crossref
Cristina Puzzarini. (2013) Rotational spectroscopy meets theory. Physical Chemistry Chemical Physics 15:18, pages 6595.
Crossref
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino & Cristina Puzzarini. (2013) Glycine conformers: a never-ending story?. Phys. Chem. Chem. Phys. 15:5, pages 1358-1363.
Crossref
Shilin Hou. (2013) Relations between harmonic frequencies of diatomic molecules. Phys. Chem. Chem. Phys. 15:4, pages 1154-1163.
Crossref
David Feller & John M. Simmie. (2012) High-Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan. The Journal of Physical Chemistry A 116:47, pages 11768-11775.
Crossref
Cristina Puzzarini, Gabriele Cazzoli, Juan Carlos López, José Luis Alonso, Agostino Baldacci, Alessandro Baldan, Stella Stopkowicz, Lan Cheng & Jürgen Gauss. (2012) Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics 137:2, pages 024310.
Crossref
Andrei V. Nikitin, Michael Rey & Vladimir G. Tyuterev. (2012) Rotational and vibrational energy levels of methyl fluoride calculated from a new potential energy surface. Journal of Molecular Spectroscopy 274, pages 28-34.
Crossref
Adam Kraśnicki, Zbigniew Kisiel, Brian J. Drouin & John C. Pearson. (2011) Terahertz spectroscopy of isotopic acrylonitrile. Journal of Molecular Structure 1006:1-3, pages 20-27.
Crossref
Georges Brügger, Hans-Martin Frey, Patrick Steinegger, Philipp Kowalewski & Samuel Leutwyler. (2011) Femtosecond Rotational Raman Coherence Spectroscopy of Cyclohexane in a Pulsed Supersonic Jet. The Journal of Physical Chemistry A 115:44, pages 12380-12389.
Crossref
Cristina Puzzarini. 2011. Computational Strategies for Spectroscopy. Computational Strategies for Spectroscopy 261 307 .
Hans‐Martin Frey, Dominique Kummli, Simon Lobsiger & Samuel Leutwyler. 2011. Handbook of High‐resolution Spectroscopy. Handbook of High‐resolution Spectroscopy.
Jean F. Demaison & Norman C. Craig. (2011) Semiexperimental Equilibrium Structure for cis , trans -1,4-Difluorobutadiene by the Mixed Estimation Method . The Journal of Physical Chemistry A 115:27, pages 8049-8054.
Crossref
Adam Kraśnicki, Zbigniew Kisiel, Wolfgang Jabs, Brenda P. Winnewisser & Manfred Winnewisser. (2011) Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry. Journal of Molecular Spectroscopy 267:1-2, pages 144-149.
Crossref
Natalaja Vogt, Jürgen Vogt & Jean Demaison. (2011) Accuracy of the rotational constants. Journal of Molecular Structure 988:1-3, pages 119-127.
Crossref
J. Liévin, J. Demaison, M. Herman, A. Fayt & C. Puzzarini. (2011) Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born–Oppenheimer corrections . The Journal of Chemical Physics 134:6.
Crossref
Cristina Puzzarini & Vincenzo Barone. (2011) Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil. Physical Chemistry Chemical Physics 13:15, pages 7189.
Crossref
David Feller, Kirk A. Peterson & J. Grant Hill. (2010) Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons. The Journal of Chemical Physics 133:18, pages 184102.
Crossref
Heather M. Jaeger, Henry F. SchaeferIIIIII, Jean Demaison, Attila G. Császár & Wesley D. Allen. (2010) Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental R e Structures . Journal of Chemical Theory and Computation 6:10, pages 3066-3078.
Crossref
J. Demaison, L. Margulès & H.D. Rudolph. (2010) Accurate determination of an equilibrium structure in the presence of a small coordinate: The case of dimethylsulfide. Journal of Molecular Structure 978:1-3, pages 229-233.
Crossref
Edmond P. F. Lee, Daniel K. W. Mok, Foo-tim Chau & John M. Dyke. (2010) Ab initio calculations on the X̃ B21 and Ã A21 states of AsH2, and Franck–Condon simulation, including anharmonicity, of the Ã(,,)-X̃ single vibronic level emission spectrum of AsH2 . The Journal of Chemical Physics 132:23.
Crossref
Antonio Guarnieri, Jean Demaison & Heinz Dieter Rudolph. (2010) Structure of ketene – Revisited re (equilibrium) and rm (mass-dependent) structures. Journal of Molecular Structure 969:1-3, pages 1-8.
Crossref
J. Demaison, L. Margulès, I. Kleiner & A.G. Császár. (2010) Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate. Journal of Molecular Spectroscopy 259:2, pages 70-79.
Crossref
Dominique S. Kummli, Hans-Martin Frey & Samuel Leutwyler. (2010) Accurate determination of the structure of 1,3,5-trifluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations. Chemical Physics 367:1, pages 36-43.
Crossref
Gábor Czakó, Edit Mátyus & Attila G. Császár. (2009) Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule. The Journal of Physical Chemistry A 113:43, pages 11665-11678.
Crossref
Sven Thorwirth & Michael E. Harding. (2009) Coupled-cluster calculations of C2H2Si and CNHSi structural isomers. The Journal of Chemical Physics 130:21.
Crossref
Luca Dore, Luca Bizzocchi & Claudio Degli Esposti. (2009) Millimeter-wave spectroscopy of deuterated hydrogen sulfide, SH2D+. Journal of Molecular Spectroscopy 254:1, pages 33-38.
Crossref
Elisabetta Cané, Luciano Fusina, Manuele Lamarra, Riccardo Tarroni & Klaus Burczyk. (2008) Ab Initio Anharmonic Force Field and Rotational Analyses of Infrared Bands of Perchloryl Fluoride. The Journal of Physical Chemistry A 112:51, pages 13729-13736.
Crossref
David Feller, Kirk A. Peterson & David A. Dixon. (2008) A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures. The Journal of Chemical Physics 129:20.
Crossref
V. Sironneau, J. Orphal, J. Demaison & P. Chelin. (2008) High-Resolution Infrared Spectroscopy of trans- and cis- H 18 ON 18 O: Equilibrium Structures of the Nitrous Acid Isomers . The Journal of Physical Chemistry A 112:42, pages 10697-10702.
Crossref
Ron Shepard, Gary S. Kedziora, Hans Lischka, Isaiah Shavitt, Thomas Müller, Péter G. Szalay, Mihály Kállay & Michael Seth. (2008) The accuracy of molecular bond lengths computed by multireference electronic structure methods. Chemical Physics 349:1-3, pages 37-57.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.