Ab initio molecular orbital calculations of the properties of the van der Waals complexes MH4·HX (M = C, Si, X = F, Cl). Part 2. The infrared spectra

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)04055-w ◽

1995 ◽

Vol 338 (1-3) ◽

pp. 141-153 ◽

Author(s):

M.G. Govender ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Molecular Orbital Calculations

Download Full-text

Ab initio molecular orbital calculations of the infrared spectra of water molecules in some intermolecular complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(85)85017-x ◽

1985 ◽

Vol 133 ◽

pp. 193-209 ◽

Author(s):

S. Chin ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Water Molecules ◽

Molecular Orbital Calculations ◽

Intermolecular Complexes

Download Full-text

Ab initio molecular orbital calculations of the infrared spectra of hydrogen bonded complexes of water, ammonia and hydroxylamine. Part 10. The intermolecular vibrational modes

Journal of Molecular Structure ◽

10.1016/0022-2860(92)80066-q ◽

1992 ◽

Vol 266 ◽

pp. 183-204 ◽

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Vibrational Modes ◽

Bonded Complexes ◽

Hydrogen Bonded

Download Full-text

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 ◽

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

Download Full-text

Ab initio molecular orbital calculations of the infrared spectra of hydrogen-bonded complexes of water, ammonia and hydroxylamine. Part 11. The atomic polar tensors, and their invariants, of the monomers and the binary hydrogen-bonded complexes

Journal of Molecular Structure ◽

10.1016/0022-2860(92)85044-h ◽

1992 ◽

Vol 270 ◽

pp. 417-439 ◽

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

Download Full-text

Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes. Part 1. Complexes of molecular nitrogen with carbon dioxide, nitrous oxide, carbonyl sulphide and carbon disulphide

Journal of Molecular Structure ◽

10.1016/s0022-2860(01)00464-1 ◽

2001 ◽

Vol 565-566 ◽

pp. 399-409 ◽

Author(s):

M. Venayagamoorthy ◽

T.A. Ford

Keyword(s):

Carbon Dioxide ◽

Nitrous Oxide ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Carbon Disulphide ◽

Molecular Nitrogen ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Carbonyl Sulphide

Download Full-text

Ab initio molecular orbital calculations of the infrared spectra of hydrogen bonded complexes of water, ammonia and hydroxylamine. I. Effect of choice of basis set on the predicted geometries and spectra of the monomers

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80344-1 ◽

1986 ◽

Vol 141 ◽

pp. 331-340 ◽

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Basis Set ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

Download Full-text

Ab initio molecular orbital calculations of the infrared spectra of interacting water molecules part 2. complexes of water with carbon monoxide and nitrogen

Journal of Molecular Structure ◽

10.1016/0022-2860(92)80180-p ◽

1992 ◽

Vol 275 ◽

pp. 33-54 ◽

Author(s):

T.D. Mokomela ◽

I. Rencken ◽

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Carbon Monoxide ◽

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Water Molecules ◽

Molecular Orbital Calculations

Download Full-text

Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes. Part 2. Complexes of ozone with carbon dioxide, carbonyl sulphide and carbon disulphide

Journal of Molecular Structure ◽

10.1016/s0022-2860(02)00670-1 ◽

2003 ◽

Vol 651-653 ◽

pp. 223-229 ◽

Author(s):

M. Venayagamoorthy ◽

T.A. Ford

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Carbon Disulphide ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Carbonyl Sulphide

Download Full-text

Five-dimensional ab initio potential energy surface and predicted infrared spectra of H2–CO2 van der Waals complexes

The Journal of Chemical Physics ◽

10.1063/1.2735612 ◽

2007 ◽

Vol 126 (20) ◽

pp. 204304 ◽

Author(s):

Hong Ran ◽

Yanzi Zhou ◽

Daiqian Xie

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Infrared Spectra ◽

Energy Surface ◽

Van Der Waals ◽

Van Der Waals Complexes

Download Full-text

Ab initio molecular orbital calculations of the infrared spectra of hydrogen bonded complexes of water, ammonia and hydroxylamine

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80359-2 ◽

1988 ◽

Vol 168 ◽

pp. 247-264 ◽

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

Download Full-text