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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 89, 1996 - Issue 5
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Original Articles

General derivative relations for anharmonic force fields

WESLEY D. ALLEN
,
ATTILA G. CSÁSZÁR
,
VIKTOR SZALAY
&
IAN M. MILLS
Pages 1213-1221 | Published online: 03 Dec 2010

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Sergey V. Krasnoshchekov & Xuanhao Chang. (2019) Ladder operators for Morse oscillator and a perturbed vibrational problem. International Reviews in Physical Chemistry 38:1, pages 63-113.
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Natalja Vogt, Jean Demaison, Sergey V. Krasnoshchekov, Nikolay F. Stepanov & Heinz Dieter Rudolph. (2017) Determination of accurate semiexperimental equilibrium structure of proline using efficient transformations of anharmonic force fields among the series of isotopologues. Molecular Physics 115:8, pages 942-951.
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Qunyan Wu, Qiang Hao, Jeremiah J. Wilke, Andrew C. Simmonett, Yukio Yamaguchi, Qianshu Li, De-Cai Fang & Henry F. Schaefer$suffix/text()$suffix/text(). (2012) Anharmonic vibrational analyses for the 1-silacyclopropenylidene molecule and its three isomers. Molecular Physics 110:9-10, pages 783-800.
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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.
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Gábor Czakó, Tibor Furtenbacher, Attila G. Császár & Viktor Szalay. (2004) Variational vibrational calculations using high-order anharmonic force fields. Molecular Physics 102:23-24, pages 2411-2423.
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Ian Mark Mills. (2003) Biography Ian Mark Mills. Molecular Physics 101:4-5, pages 501-507.
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ALBERTO GAMBI, CRISTINA PUZZARINI, GABRIELE CAZZOLI, LUCA DORE & PAOLO PALMIERI. (2002) The anharmonic force field of cis-1-chloro-2-fluoroethylene. Molecular Physics 100:22, pages 3535-3543.
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Articles from other publishers (52)

Mitchell E. Lahm, Marcus A. Bartlett, Tao Liang, Liang Pu, Wesley D. Allen & Henry F. Schaefer. (2023) The multichannel i -propyl + O2 reaction system: A model of secondary alkyl radical oxidation . The Journal of Chemical Physics 159:2.
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Roland Tóbiás, Péter Árendás & Attila G. Császár. (2022) Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order. Journal of Chemical Theory and Computation 18:3, pages 1788-1798.
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Anne S. Hansen, Trisha Bhagde, Kevin B. MooreIIIIII, Daniel R. Moberg, Ahren W. Jasper, Yuri Georgievskii, Michael F. Vansco, Stephen J. Klippenstein & Marsha I. Lester. (2021) Watching a hydroperoxyalkyl radical (•QOOH) dissociate. Science 373:6555, pages 679-682.
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Henrik Quanz, Bastian Bernhardt, Frederik R. Erb, Marcus A. Bartlett, Wesley D. Allen & Peter R. Schreiner. (2020) Identification and Reactivity of s - cis , s - cis -Dihydroxycarbene, a New [CH 2 O 2 ] Intermediate . Journal of the American Chemical Society 142:46, pages 19457-19461.
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Arman Nejad & Deborah L. Crittenden. (2020) On the separability of large-amplitude motions in anharmonic frequency calculations. Physical Chemistry Chemical Physics 22:36, pages 20588-20601.
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Riccardo Tarroni & Dennis J. Clouthier. (2020) Ab initio spectroscopy of the aluminum methylene (AlCH2) free radical . The Journal of Chemical Physics 153:1.
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Partha P. Bera, Xinchuan Huang & Timothy J. Lee. (2019) Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C 2 NH 2 + ) and Its Isomers . The Journal of Physical Chemistry A 124:2, pages 362-370.
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Jonathon P. Misiewicz, Kevin B. MooreIIIIII, Peter R. Franke, W. James Morgan, Justin M. Turney, Gary E. Douberly & Henry F. SchaeferIIIIII. (2020) Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight. The Journal of Chemical Physics 152:2, pages 024302.
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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.
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Jan Šmydke, Csaba Fábri, János Sarka & Attila G. Császár. (2019) Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues. Physical Chemistry Chemical Physics 21:7, pages 3453-3472.
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Romain Garnier. (2019) Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation. Computer Physics Communications 234, pages 263-277.
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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.
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M. Sibaev & D. L. Crittenden. (2016) An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates. The Journal of Chemical Physics 144:21, pages 214107.
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Marat Sibaev & Deborah L. Crittenden. (2015) The PyPES library of high quality semi-global potential energy surfaces. Journal of Computational Chemistry 36:29, pages 2200-2207.
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Patrick Meier, Dominik Oschetzki, Robert Berger & Guntram Rauhut. (2014) Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations. The Journal of Chemical Physics 140:18.
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Shiblee R. Barua, Wesley D. Allen, Elfi Kraka, Paul Jerabek, Rebecca Sure & Gernot Frenking. (2013) Nearly Degenerate Isomers of C(BH) 2 : Cumulene, Carbene, or Carbone? . Chemistry - A European Journal 19:47, pages 15941-15954.
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Luciano Fusina, Gian Domenico Nivellini, Tommaso Salzillo, Manuele Lamarra & Riccardo Tarroni. (2012) Ab initio quartic force field of stannane and rotational analysis of the ν1 infrared band of H120SnD3 . The Journal of Chemical Physics 137:20.
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David S. Hollman & Henry F. SchaeferIIIIII. (2012) Arbitrary order El'yashevich–Wilson B tensor formulas for the most frequently used internal coordinates in molecular vibrational analyses . The Journal of Chemical Physics 137:16.
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Qiang Hao, Tongxiang Lu, Jeremiah J. Wilke, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang & Henry F. Schaefer. (2012) 1-Germavinylidene (Ge═CH 2 ), Germyne (HGeCH), and 2-Germavinylidene (H 2 Ge═C) Molecules and Isomerization Reactions among Them: Anharmonic Rovibrational Analyses . The Journal of Physical Chemistry A 116:18, pages 4578-4589.
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Uğur Bozkaya, Justin M. Turney, Yukio Yamaguchi & Henry F. SchaeferIIIIII. (2012) The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO–NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions. The Journal of Chemical Physics 136:16.
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Sergey V. Krasnoshchekov, Elena V. Isayeva & Nikolay F. Stepanov. (2012) Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra. The Journal of Physical Chemistry A 116:14, pages 3691-3709.
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Attila G. Császár. (2012) Anharmonic molecular force fields. Wiley Interdisciplinary Reviews: Computational Molecular Science 2:2, pages 273-289.
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Tongxiang Lu, Qiang Hao, Jeremiah J. Wilke, Yukio Yamaguchi, De-Cai Fang & Henry F. SchaeferIIIIII. (2012) Silylidene (SiCH2) and its isomers: Anharmonic rovibrational analyses for silylidene, silaacetylene, and silavinylidene. Journal of Molecular Structure 1009, pages 103-110.
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Csaba Fábri, Edit Mátyus, Tibor Furtenbacher, László Nemes, Béla Mihály, Tímea Zoltáni & Attila G. Császár. (2011) Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO. The Journal of Chemical Physics 135:9.
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Peter N. Ascik, Jeremiah J. Wilke, Andrew C. Simmonett, Yukio Yamaguchi & Henry F. SchaeferIIIIII. (2011) The Beryllium tetramer: Profiling an elusive molecule. The Journal of Chemical Physics 134:7.
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Qunyan Wu, Qiang Hao, Jeremiah J. Wilke, Andrew C. Simmonett, Yukio Yamaguchi, Qianshu Li, De-Cai Fang & Henry F. SchaeferIIIIII. (2010) Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H 2 C═C═C:) . Journal of Chemical Theory and Computation 6:10, pages 3122-3130.
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Qianyi Cheng, Andrew C. Simmonett, Francesco A. Evangelista, Yukio Yamaguchi & Henry F. SchaeferIIIIII. (2010) Characterization of the BNNO Radical. Journal of Chemical Theory and Computation 6:6, pages 1915-1923.
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Andrew C. Simmonett, Nathan J. Stibrich, Brian N. Papas, Henry F. SchaeferIIIIII & Wesley D. Allen. (2009) Barrier To Linearity and Anharmonic Force Field of the Ketenyl Radical. The Journal of Physical Chemistry A 113:43, pages 11643-11650.
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Steven E. Wheeler & Henry F. SchaeferIIIIII. (2009) Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion. The Journal of Physical Chemistry A 113:24, pages 6779-6788.
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Maria C. Lind, Frank C. PickardIVIV, Justin B. Ingels, Ankan Paul, Yukio Yamaguchi & Henry F. SchaeferIIIIII. (2009) Characterization of the HSiNHNSi system in its electronic ground state. The Journal of Chemical Physics 130:10.
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Andrew C. Simmonett, Henry F. SchaeferIIIIII & Wesley D. Allen. (2009) Enthalpy of formation and anharmonic force field of diacetylene. The Journal of Chemical Physics 130:4.
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Peter R. Schreiner, Hans Peter Reisenauer, Edit Mátyus, Attila G. Császár, Ali Siddiqi, Andrew C. Simmonett & Wesley D. Allen. (2009) Infrared signatures of the NCCO radical. Physical Chemistry Chemical Physics 11:44, pages 10385.
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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.
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Gábor Czakó, Edit Mátyus, Andrew C. Simmonett, Attila G. Császár, Henry F. SchaeferIIIIII & Wesley D. Allen. (2008) Anchoring the Absolute Proton Affinity Scale. Journal of Chemical Theory and Computation 4:8, pages 1220-1229.
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S. V. Krasnoshchekov & N. F. Stepanov. (2014) Anharmonic Force Fields and Perturbation Theory in the Interpretation of Vibrational Spectra of Polyatomic Molecules. Russian Journal of Physical Chemistry 82:4, pages 592-602.
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Janne Pesonen. (2008) Kinetic energy operators in linearized internal coordinates. The Journal of Chemical Physics 128:4.
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Edit Mátyus, Gábor Czakó, Brian T. Sutcliffe & Attila G. Császár. (2007) Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation. The Journal of Chemical Physics 127:8.
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Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer, E. Dinesh Pillai & Michael A. Duncan. (2007) Model Systems for Probing Metal Cation Hydration:  The V + (H 2 O) and ArV + (H 2 O) Complexes . The Journal of Physical Chemistry A 111:31, pages 7599-7610.
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Andrew C. Simmonett, Francesco A. Evangelista, Wesley D. Allen & Henry F. SchaeferIIIIII. (2007) In search of definitive signatures of the elusive NCCO radical. The Journal of Chemical Physics 127:1.
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Veronika Kasalová, Wesley D. Allen, Henry F. SchaeferIIIIII, Eszter Czinki & Attila G. Császár. (2007) Molecular structures of the two most stable conformers of free glycine. Journal of Computational Chemistry 28:8, pages 1373-1383.
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Steven E. Wheeler, Andrew C. Simmonett & Henry F. Schaefer. (2007) Renner−Teller Bending Frequencies of the à 2 Π State of OCS + . The Journal of Physical Chemistry A 111:20, pages 4551-4555.
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Wesley D. Allen, Andras Bodi, Viktor Szalay & Attila G. Császár. (2006) Adiabatic approximations to internal rotation. The Journal of Chemical Physics 124:22.
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Michael S. Schuurman, Wesley D. Allen & Henry F. SchaeferIIIIII. (2005) The ab initio limit quartic force field of BH 3 . Journal of Computational Chemistry 26:11, pages 1106-1112.
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Michael S. Schuurman, Wesley D. Allen, Paul von Ragué Schleyer & Henry F. SchaeferIIIIII. (2005) The highly anharmonic BH5 potential energy surface characterized in the ab initio limit . The Journal of Chemical Physics 122:10, pages 104302.
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György Tarczay, Terry A. Miller, Gábor Czakó & Attila G. Császár. (2005) Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes. Physical Chemistry Chemical Physics 7:15, pages 2881.
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Wesley D. Allen, Eszter Czinki & Attila G. Császár. (2004) Molecular Structure of Proline. Chemistry - A European Journal 10:18, pages 4512-4517.
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Roger L. DeKockMichael J. McGuirePiotr PiecuchWesley D. AllenHenry F. SchaeferKarol KowalskiStanisław A. KucharskiMonika MusiałAdam R. BonnerSteven A. SpronkDaniel B. LawsonSandra L. Laursen. (2004) The Electronic Structure and Vibrational Spectrum of trans -HNOO . The Journal of Physical Chemistry A 108:15, pages 2893-2903.
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Alberto Gambi. (2002) An Improved Anharmonic Force Field of Difluoromethanimine, F2C NH. Journal of Molecular Spectroscopy 216:2, pages 508-514.
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Attila G. Cs��sz��r. 2002. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
Kirsten Aarset, Attila G. Császár, Edwin L. SibertIIIIII, Wesley D. Allen, Henry F. SchaeferIIIIII, Wim Klopper & Jozef Noga. (2000) Anharmonic force field, vibrational energies, and barrier to inversion of SiH3−. The Journal of Chemical Physics 112:9, pages 4053-4063.
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. 1999. Advances in Chemical Physics. Advances in Chemical Physics 253 330 .
Attila G. Császár & Ian M. Mills. (1997) Vibrational energy levels of water. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53:8, pages 1101-1122.
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