Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models

Scott J. Wierzchowski; David A. Kofke

doi:10.1063/1.1602068

Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models

The Journal of Chemical Physics ◽

10.1063/1.1602068 ◽

2003 ◽

Vol 119 (12) ◽

pp. 6092-6099 ◽

Cited By ~ 13

Author(s):

Scott J. Wierzchowski ◽

David A. Kofke

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Phase Behavior ◽

Hydrogen Fluoride ◽

Potential Models

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Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach

The Journal of Chemical Physics ◽

10.1063/1.1607919 ◽

2003 ◽

Vol 119 (14) ◽

pp. 7365-7371 ◽

Cited By ~ 21

Author(s):

Scott J. Wierzchowski ◽

David A. Kofke ◽

Jiali Gao

Keyword(s):

Molecular Structure ◽

Phase Behavior ◽

Hydrogen Fluoride ◽

Potential Model ◽

Model Approach

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Ab initio prediction of gas phase molecular structure of 1-chlorsilatrane

10.1063/1.47696 ◽

1995 ◽

Author(s):

Gábor I. Csonka ◽

Pál Hencsei

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Prediction

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Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Cited By ~ 21

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80386-6 ◽

1986 ◽

Vol 147 (3-4) ◽

pp. 321-329 ◽

Cited By ~ 31

Author(s):

W. Pyckhout ◽

I. Callaerts ◽

C. Van Alsenoy ◽

H.J. Geise ◽

A. Almenningen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations

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Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04859-2 ◽

1997 ◽

Vol 393 (1-3) ◽

pp. 121-126 ◽

Cited By ~ 6

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Calculations ◽

Intramolecular Hydrogen

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Ab initio studies of weakly bound complexes between some nonpolar molecules and hydrogen fluoride

The Journal of Chemical Physics ◽

10.1063/1.445454 ◽

1983 ◽

Vol 78 (9) ◽

pp. 5733-5737 ◽

Cited By ~ 29

Author(s):

A. M. Sapse

Keyword(s):

Ab Initio ◽

Hydrogen Fluoride ◽

Weakly Bound ◽

Weakly Bound Complexes ◽

Nonpolar Molecules

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Erratum: The second hyperpolarizability of HCl and the effect of basis set variation on this property in hydrogen fluoride by fully coupled Hartree–Fock perturbation theory with a method for circumventing the transformation of two‐electron integrals. An ab initio study [J. Chem. Phys. 85, 2831 (1986)]

The Journal of Chemical Physics ◽

10.1063/1.455748 ◽

1988 ◽

Vol 89 (6) ◽

pp. 3931-3931

Author(s):

J. Waite ◽

M. G. Papadopoulos

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Chem Phys ◽

Basis Set ◽

Ab Initio Study ◽

Second Hyperpolarizability ◽

Hartree Fock ◽

Fully Coupled

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Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.01.020 ◽

2009 ◽

Vol 73 (1) ◽

pp. 212-217 ◽

Cited By ~ 38

Author(s):

Davut Avcı ◽

Yusuf Atalay ◽

Mehmet Şekerci ◽

Muharrem Dinçer

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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ChemInform Abstract: The Molecular Structure and Conformational Behaviour of 2-Chloro-1,3- butadiene (Chloroprene) Studied by Gas-Phase Electron Diffraction and ab initio Calculations.

ChemInform ◽

10.1002/chin.199123053 ◽

2010 ◽

Vol 22 (23) ◽

pp. no-no

Author(s):

G. GUNDERSEN ◽

H. G. THOMASSEN ◽

J. E. BOGGS ◽

C. PENG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

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Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media

10.1117/12.836488 ◽

2008 ◽

Author(s):

Vladimir S. Soldatov ◽

Alexander L. Pushkarchuk ◽

Zoya I. Kuvaeva

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Quantum Chemical ◽

Aqueous Media ◽

Ab Initio Modeling

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