Refinement of Nonbonding Interaction Parameters for Carbon Dioxide on the Basis of the Pair Potentials Obtained by MP2/6-311+G(2df)-Level ab Initio Molecular Orbital Calculations

Seiji Tsuzuki; Tadafumi Uchimaru; Kazutoshi Tanabe; Satoru Kuwajima; Nobuo Tajima; Tsuneo Hirano

doi:10.1021/jp952275k

Refinement of Nonbonding Interaction Parameters for Carbon Dioxide on the Basis of the Pair Potentials Obtained by MP2/6-311+G(2df)-Level ab Initio Molecular Orbital Calculations

The Journal of Physical Chemistry ◽

10.1021/jp952275k ◽

1996 ◽

Vol 100 (11) ◽

pp. 4400-4407 ◽

Cited By ~ 35

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Satoru Kuwajima ◽

Nobuo Tajima ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Interaction Parameters ◽

Molecular Orbital Calculations ◽

Pair Potentials ◽

Nonbonding Interaction

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Ab initio molecular orbital calculations on the water-carbon dioxide system: Molecular complexes

Chemical Physics Letters ◽

10.1016/0009-2614(75)85497-2 ◽

1975 ◽

Vol 30 (1) ◽

pp. 58-59 ◽

Cited By ~ 68

Author(s):

B. Jönsson ◽

G. Karlström ◽

H. Wennerström

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Complexes ◽

Molecular Orbital Calculations

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Ab initio molecular orbital calculations on the water-carbon dioxide system: carbonic acid

Chemical Physics Letters ◽

10.1016/0009-2614(76)80819-6 ◽

1976 ◽

Vol 41 (2) ◽

pp. 317-320 ◽

Cited By ~ 40

Author(s):

B. Jönsson ◽

G. Karlström ◽

H. Wennerström ◽

B. Roos

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonic Acid ◽

Molecular Orbital Calculations

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Ab Initio Molecular Orbital Calculations of the Infrared Spectra of Interacting Water Molecules. Complexes of Water with Carbon Dioxide and Nitrous Oxide

Structures and Conformations of Non-Rigid Molecules ◽

10.1007/978-94-011-2074-6_19 ◽

1993 ◽

pp. 391-408 ◽

Cited By ~ 1

Author(s):

A. J. Cox ◽

T. A. Ford ◽

L. Glasser

Keyword(s):

Carbon Dioxide ◽

Nitrous Oxide ◽

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Water Molecules ◽

Molecular Orbital Calculations

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ChemInform Abstract: AB INITIO MOLECULAR ORBITAL CALCULATIONS ON THE WATER-CARBON DIOXIDE SYSTEM. THE REACTION HYDROXIDE(1-) ION + CARBON DIOXIDE → BICARBONATE(1-) ION

Chemischer Informationsdienst ◽

10.1002/chin.197827132 ◽

1978 ◽

Vol 9 (27) ◽

Author(s):

B. JOENSSON ◽

G. KARLSTROEM ◽

H. WENNERSTROEM

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(96)00397-1 ◽

1996 ◽

Vol 255 (4-6) ◽

pp. 347-349 ◽

Cited By ~ 24

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Masuhiro Mikami ◽

Kazutoshi Tanabe ◽

Takeshi Sako ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Model Potential ◽

Dynamics Simulation ◽

Molecular Orbital Calculations ◽

Supercritical Carbon

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Refinement of Nonbonding Interaction Potential Parameters for Methane on the Basis of the Pair Potential Obtained by MP3/6-311G(3d,3p)-Level ab Initio Molecular Orbital Calculations: The Anisotropy of H/H Interaction

The Journal of Physical Chemistry ◽

10.1021/j100058a018 ◽

1994 ◽

Vol 98 (7) ◽

pp. 1830-1833 ◽

Cited By ~ 43

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Satoru Kuwajima

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Interaction Potential ◽

Pair Potential ◽

Molecular Orbital Calculations ◽

Nonbonding Interaction ◽

Potential Parameters

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ChemInform Abstract: AB INITIO MOLECULAR ORBITAL CALCULATIONS ON THE WATER-CARBON DIOXIDE SYSTEM. REACTION PATHWAY FOR WATER + CARBON DIOXIDE → CARBONIC ACID

Chemischer Informationsdienst ◽

10.1002/chin.197741175 ◽

1977 ◽

Vol 8 (41) ◽

pp. no-no

Author(s):

B. JOENSSON ◽

G. KARLSTROEM ◽

H. WENNERSTROEM ◽

S. FORSEN ◽

B. ROOS ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonic Acid ◽

Reaction Pathway ◽

Molecular Orbital Calculations

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Nonbonding interaction potential of ethylene dimer obtained from ab initio molecular orbital calculations: prediction of a D2d structure

The Journal of Physical Chemistry ◽

10.1021/j100205a040 ◽

1992 ◽

Vol 96 (26) ◽

pp. 10804-10808 ◽

Cited By ~ 30

Author(s):

Seiji Tsuzuki ◽

Kazutoshi Tanabe

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Interaction Potential ◽

Molecular Orbital Calculations ◽

Nonbonding Interaction ◽

Ethylene Dimer

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Ab initio molecular orbital calculations on the water-carbon dioxide system. Reaction pathway for water + carbon dioxide .fwdarw. carbonic acid

Journal of the American Chemical Society ◽

10.1021/ja00456a018 ◽

1977 ◽

Vol 99 (14) ◽

pp. 4628-4632 ◽

Cited By ~ 73

Author(s):

B. Jonsson ◽

G. Karlstrom ◽

H. Wennerstrom ◽

S. Forsen ◽

B. Roos ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonic Acid ◽

Reaction Pathway ◽

Molecular Orbital Calculations

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Ab initio molecular orbital calculations on the water-carbon dioxide system. The reaction hydroxide(1-) ion + carbon dioxide .fwdarw. bicarbonate(1-) ion

Journal of the American Chemical Society ◽

10.1021/ja00474a003 ◽

1978 ◽

Vol 100 (6) ◽

pp. 1658-1661 ◽

Cited By ~ 63

Author(s):

B. Jonsson ◽

G. Karlstrom ◽

H. Wennerstrom

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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