Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 88, 1996 - Issue 1
Submit an article Journal homepage
73
Views
61
CrossRef citations to date
0
Altmetric
Original Articles

Quantum simulation of the benzene-water complex

JONATHON K. GREGORY
Pages 33-52 | Published online: 03 Dec 2010

Citations (61)

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 (2)

Estelle M. Huff & Peter Pulay. (2009) A potential surface for the interaction between water and coronene as a model for a hydrophobic surface. Molecular Physics 107:8-12, pages 1197-1207.
Read now
Michel Mons, Iliana Dimicoli & François Piuzzi. (2002) Gas phase hydrogen-bonded complexes of aromatic molecules: Photoionization and energetics. International Reviews in Physical Chemistry 21:1, pages 101-135.
Read now

Articles from other publishers (59)

Peter M. Felker & Zlatko Bačić. (2022) Noncovalently bound molecular complexes beyond diatom–diatom systems: full-dimensional, fully coupled quantum calculations of rovibrational states. Physical Chemistry Chemical Physics 24:40, pages 24655-24676.
Crossref
Peter M. Felker & Zlatko Bačić. (2020) Benzene–H2O and benzene–HDO: Fully coupled nine-dimensional quantum calculations of flexible H2O/HDO intramolecular vibrational excitations and intermolecular states of the dimers, and their infrared and Raman spectra using compact bases. The Journal of Chemical Physics 152:12.
Crossref
J. Andersen, R. Wugt Larsen, J. Ceponkus, P. Uvdal & B. Nelander. (2019) Far-Infrared Investigation of the Benzene–Water Complex: The Identification of Large-Amplitude Motion and Tunneling Pathways. The Journal of Physical Chemistry A 124:3, pages 513-519.
Crossref
Sabine Kopec, Emilio Martínez‐Núñez, Juan Soto & Daniel Peláez. (2019) vdW‐TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces. International Journal of Quantum Chemistry 119:21.
Crossref
Thien Khuu, David Anick & Mary Jane Shultz. (2018) Matrix Isolation Spectroscopy: Aqueous p -Toluenesulfonic Acid Solvation . The Journal of Physical Chemistry A 122:3, pages 762-772.
Crossref
Melanie Schnell, P. R. Bunker, Gert von Helden, Jens-Uwe Grabow, Gerard Meijer & Ad van der Avoird. (2013) Stark Effect in the Benzene Dimer. The Journal of Physical Chemistry A 117:50, pages 13775-13778.
Crossref
Ryutaro Souda. (2012) Nanoconfinement Effects of Water on Hydrophilic and Hydrophobic Substrates at Cryogenic Temperatures. The Journal of Physical Chemistry C 116:39, pages 20895-20901.
Crossref
Jeffrey R. Reimers & Zheng-Li Cai. (2012) Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution. Physical Chemistry Chemical Physics 14:25, pages 8791.
Crossref
M. P. S. Mateus, N. Galamba & B. J. Costa Cabral. (2011) Electronic Properties of Hydrogen-Bonded Complexes of Benzene(HCN) 1–4 : Comparison with Benzene(H 2 O) 1–4 . The Journal of Physical Chemistry A 115:46, pages 13714-13723.
Crossref
Miroslav Rubeš, Petr Nachtigall, Jiří Vondrášek & Ota Bludský. (2009) Structure and Stability of the Water−Graphite Complexes. The Journal of Physical Chemistry C 113:19, pages 8412-8419.
Crossref
Deborah L. Crittenden. (2009) A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms. The Journal of Physical Chemistry A 113:8, pages 1663-1669.
Crossref
I. Wayan Sudiarta & D. J. Wallace Geldart. (2006) Interaction Energy of a Water Molecule with a Single-Layer Graphitic Surface Modeled by Hydrogen- and Fluorine-Terminated Clusters. The Journal of Physical Chemistry A 110:35, pages 10501-10506.
Crossref
Yasushige Yonezawa, Kazuto Nakata, Toshikazu Takada & Haruki Nakamura. (2006) Molecular dynamics simulation study on water associated with π-electrons of benzene by using QM/MM potential. Chemical Physics Letters 428:1-3, pages 73-77.
Crossref
Hiroto Tachikawa. (2005) Intramolecular S N 2 Reaction Caused by Photoionization of Benzene Chloride−NH 3 Complex:  Direct ab Initio Molecular Dynamics Study . The Journal of Physical Chemistry A 110:1, pages 153-159.
Crossref
Yan Zhao, Oksana Tishchenko & Donald G. Truhlar. (2005) How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?. The Journal of Physical Chemistry B 109:41, pages 19046-19051.
Crossref
Michal Straka, Martin Kaupp & Emil Roduner. (2005) Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals. Theoretical Chemistry Accounts 114:4-5, pages 318-326.
Crossref
Y. Danten, T. Tassaing & M. Besnard. (2005) Dynamic of solitary water in hydrophobic solvents. Journal of Molecular Liquids 117:1-3, pages 49-61.
Crossref
Otto Dopfer. (2005) IR Spectroscopy of Microsolvated Aromatic Cluster Ions: Ionization-Induced Switch in Aromatic Molecule–Solvent Recognition. Zeitschrift für Physikalische Chemie 219:2-2005, pages 125-168.
Crossref
Abraham Reyes, Lioudmila Fomina, Lev Rumsh & Serguei Fomine. (2005) Are water–aromatic complexes always stabilized due to π–H interactions? LMP2 study. International Journal of Quantum Chemistry 104:3, pages 335-341.
Crossref
Zhengyu Wu & Rainer Glaser. (2004) Ab Initio Study of the S N 1Ar and S N 2Ar Reactions of Benzenediazonium Ion with Water. On the Conception of “Unimolecular Dediazoniation” in Solvolysis Reactions . Journal of the American Chemical Society 126:34, pages 10632-10639.
Crossref
Shun-ichi Kawahara, Seiji Tsuzuki & Tadafumi Uchimaru. (2004) Theoretical Study of the C−F/π Interaction:  Attractive Interaction between Fluorinated Alkane and an Electron-Deficient π-System. The Journal of Physical Chemistry A 108:32, pages 6744-6749.
Crossref
Marie-Pierre Gaigeot & Michiel Sprik. (2004) Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution. The Journal of Physical Chemistry B 108:22, pages 7458-7467.
Crossref
Benjamin Bouvier, Philippe Millié & Michel Mons. (2004) Investigation of the Photoionization Mechanism of Small Aromatic Homoclusters. The Journal of Physical Chemistry A 108:19, pages 4254-4260.
Crossref
David M. Laman, Alan G. Joly & Douglas Ray. (2003) The structures of fluorene–(H2O)1,2 determined by rotational coherence spectroscopy. The Journal of Chemical Physics 119:4, pages 1970-1977.
Crossref
Sanjay Sarkhel, Alexander Rich & Martin Egli. (2003) Water−Nucleobase “Stacking”:  H−π and Lone Pair−π Interactions in the Atomic Resolution Crystal Structure of an RNA Pseudoknot. Journal of the American Chemical Society 125:30, pages 8998-8999.
Crossref
Nicola Solcà & Otto Dopfer. (2003) Prototype Microsolvation of Aromatic Hydrocarbon Cations by Polar Ligands:  IR Spectra of Benzene + −L n Clusters (L = H 2 O, CH 3 OH) . The Journal of Physical Chemistry A 107:20, pages 4046-4055.
Crossref
B Madhan, R Parthasarathi, V Subramanian, J Raghava Rao, Balachandran Unni Nair & T Ramasami. (2003) Density functional theory calculations on dipeptide–gallic acid interaction. Chemical Physics Letters 369:1-2, pages 131-138.
Crossref
Reika Kanya & Yasuhiro Ohshima. (2003) Electronic spectrum of the anthracene–ammonia complex. Phys. Chem. Chem. Phys. 5:18, pages 3851-3858.
Crossref
Steve Scheiner, Tapas Kar & Jayasree Pattanayak. (2002) Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids. Journal of the American Chemical Society 124:44, pages 13257-13264.
Crossref
Zheng-Li Cai & Jeffrey R. Reimers. (2002) The First Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complex between Water and Pyridine. The Journal of Physical Chemistry A 106:37, pages 8769-8778.
Crossref
Hiroto Tachikawa. (2002) An ab-initio direct trajectory study on the ionization processes of the benzene–NH 3 complexes: Electronic state dependence on the complex formation processes . Phys. Chem. Chem. Phys. 4:24, pages 6018-6026.
Crossref
Nicola Solcà & Otto Dopfer. (2001) IR spectrum of the benzene–water cation: direct evidence for a hydrogen-bonded charge–dipole complex. Chemical Physics Letters 347:1-3, pages 59-64.
Crossref
Eugene S. Kryachko & Minh Tho Nguyen. (2000) Low Energy Barrier Proton Transfer in Protonated Benzene−Water Complex. The Journal of Physical Chemistry A 105:1, pages 153-155.
Crossref
Takashige Fujiwara, Yo Fujimura & Okitsugu Kajimoto. (2000) 9,9′-Bianthryl and its van der Waals complexes studied by rotational coherence spectroscopy: Structure and excited state dynamics. The Journal of Chemical Physics 113:24, pages 11109-11126.
Crossref
David Feller & K. D. Jordan. (2000) Estimating the Strength of the Water/Single-Layer Graphite Interaction. The Journal of Physical Chemistry A 104:44, pages 9971-9975.
Crossref
Bernhard Brutschy. (2000) The Structure of Microsolvated Benzene Derivatives and the Role of Aromatic Substituents. Chemical Reviews 100:11, pages 3891-3920.
Crossref
Kwang S. Kim, P. Tarakeshwar & Jin Yong Lee. (2000) Molecular Clusters of π-Systems:  Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies. Chemical Reviews 100:11, pages 4145-4186.
Crossref
Paul E. S. Wormer & Ad van der Avoird. (2000) Intermolecular Potentials, Internal Motions, and Spectra of van der Waals and Hydrogen-Bonded Complexes. Chemical Reviews 100:11, pages 4109-4144.
Crossref
David M. Benoit & David C. Clary. (2000) Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters. The Journal of Chemical Physics 113:13, pages 5193-5202.
Crossref
Y. Danten, T. Tassaing & M. Besnard. (2000) Molecular Dynamics of Monomeric Water Dissolved in Very Hydrophobic Solvents:  the Current State of the Art of Vibrational Spectroscopy Analyzed from Analytical Model and MD Simulations. The Journal of Physical Chemistry A 104:42, pages 9415-9427.
Crossref
M. Besnard, Y. Danten & T. Tassaing. (2000) Dynamics of solitary water in benzene and hexafluorobenzene: An infrared and Raman study. The Journal of Chemical Physics 113:9, pages 3741-3748.
Crossref
David C. ClaryDavid M. BenoitTanja van Mourik. (2000) H-Densities:  A New Concept for Hydrated Molecules. Accounts of Chemical Research 33:7, pages 441-447.
Crossref
David M. BenoitDavid C. Clary. (2000) Quantum Simulation of Phenol−Water Clusters. The Journal of Physical Chemistry A 104:23, pages 5590-5599.
Crossref
Imre Pápai & Gábor Jancsó. (2000) Hydrogen Bonding in Methyl-Substituted Pyridine−Water Complexes:  A Theoretical Study. The Journal of Physical Chemistry A 104:10, pages 2132-2137.
Crossref
P. Tarakeshwar, Kwang S. Kim & B. Brutschy. (2000) Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies. The Journal of Chemical Physics 112:4, pages 1769-1781.
Crossref
David C. Clary & Jonathon K. Gregory. 2000. Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters. Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters 187 199 .
P. Tarakeshwar, Hyuk Soon Choi, Sang Joo Lee, Jin Yong Lee, Kwang S. Kim, Tae-Kyu Ha, Jee Hwan Jang, Jung Goo Lee & Hosull Lee. (1999) A theoretical investigation of the nature of the π-H interaction in ethene–H2O, benzene–H2O, and benzene–(H2O)2. The Journal of Chemical Physics 111:13, pages 5838-5850.
Crossref
David Feller. (1999) Strength of the Benzene−Water Hydrogen Bond. The Journal of Physical Chemistry A 103:38, pages 7558-7561.
Crossref
P. Tarakeshwar, Kwang S. Kim & B. Brutschy. (1999) Fluorobenzene⋯water and difluorobenzene⋯water systems: An ab initio investigation . The Journal of Chemical Physics 110:17, pages 8501-8512.
Crossref
Wousik Kim, Daniel Neuhauser, Michael R. Wall & Peter M. Felker. (1999) Six-dimensional calculation of intermolecular states in molecule-large molecule complexes by filter diagonalization: Benzene–H2O. The Journal of Chemical Physics 110:17, pages 8461-8475.
Crossref
Y. Danten, T. Tassaing & M. Besnard. (1999) On the Nature of the Water−Hexafluorobenzene Interaction. The Journal of Physical Chemistry A 103:18, pages 3530-3534.
Crossref
Yordanka Dimitrova. (1998) Theoretical study of structures and stabilities of hydrogen-bonded phenol–water complexes. Journal of Molecular Structure: THEOCHEM 455:1, pages 9-21.
Crossref
Hiroto Tachikawa & Manabu Igarashi. (1998) Dynamics of the Ionization Processes of Benzene−H 2 O Clusters:  A Direct ab Initio Dynamics Study . The Journal of Physical Chemistry A 102:45, pages 8648-8656.
Crossref
Alexa Courty, Michel Mons, Iliana Dimicoli, François Piuzzi, Marie-Pierre Gaigeot, Valérie Brenner, Patrick de Pujo & Philippe Millié. (1998) Quantum Effects in the Threshold Photoionization and Energetics of the Benzene−H 2 O and Benzene−D 2 O Complexes:  Experiment and Simulation . The Journal of Physical Chemistry A 102:33, pages 6590-6600.
Crossref
David M Benoit, Alexis X Chavagnac & David C Clary. (1998) Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters. Chemical Physics Letters 283:5-6, pages 269-276.
Crossref
Jonathon K. Gregory & David C. Clary. 1998. Molecular Clusters. Molecular Clusters 311 363 .
Kwang S. Kim, Jin Yong Lee, Hyuk Soon Choi, Jongseob Kim & Jee Hwan Jang. (1997) Quantum mechanical probabilistic structure of the benzene-water complex. Chemical Physics Letters 265:3-5, pages 497-502.
Crossref
Jon M. Sorenson, Jonathon K. Gregory & David C. Clary. (1997) The C6H6–(H2O)2 complex: Theoretical predictions of the structure, energetics, and tunneling dynamics. The Journal of Chemical Physics 106:3, pages 849-863.
Crossref
Jonathon K. Gregory & David C. Clary. (1996) Tunneling dynamics in water tetramer and pentamer. The Journal of Chemical Physics 105:16, pages 6626-6633.
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.