Ab initio molecular orbital calculations of the infrared spectra of hydrogen-bonded complexes of water, ammonia and hydroxylamine. Part 5.—Effects of convergence criterion and electron correlation on geometry, wavenumber and intensity: the trans-hydroxylamine monomer revisited

Geoffrey A. Yeo; Thomas A. Ford

doi:10.1039/ft9908603067

Ab initio molecular orbital calculations of the infrared spectra of hydrogen-bonded complexes of water, ammonia and hydroxylamine. Part 5.—Effects of convergence criterion and electron correlation on geometry, wavenumber and intensity: the trans-hydroxylamine monomer revisited

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9908603067 ◽

1990 ◽

Vol 86 (18) ◽

pp. 3067-3073 ◽

Cited By ~ 14

Author(s):

Geoffrey A. Yeo ◽

Thomas A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Electron Correlation ◽

Convergence Criterion ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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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 ◽

Cited By ~ 10

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

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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 ◽

Cited By ~ 9

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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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 ◽

Cited By ~ 25

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

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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 ◽

Cited By ~ 21

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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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(91)85092-l ◽

1991 ◽

Vol 235 (1-2) ◽

pp. 123-136 ◽

Cited By ~ 15

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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

Theoretica Chimica Acta ◽

10.1007/bf01118566 ◽

1992 ◽

Vol 81 (4-5) ◽

pp. 255-268 ◽

Cited By ~ 24

Author(s):

G. A. Yeo ◽

T. A. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(89)85075-4 ◽

1989 ◽

Vol 200 ◽

pp. 507-532 ◽

Cited By ~ 21

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ir Spectra ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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Ab initio molecular orbital calculations of the IR spectra of hydrogen bonded and lithium bonded complexes of ammonia

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80079-4 ◽

1988 ◽

Vol 180 ◽

pp. 65-77 ◽

Cited By ~ 3

Author(s):

Joanna Sadlej

Keyword(s):

Ir Spectra ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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Ab initio molecular orbital calculations of the energetic, structural, vibrational and electronic properties of some hydrogen bonded complexes of water, ammonia and hydroxylamine

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(94)80110-x ◽

1994 ◽

Vol 50 (1) ◽

pp. 5-18 ◽

Cited By ~ 13

Author(s):

G.A. Yeo ◽

T.A. Ford

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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Ab initio molecular orbital calculations on hydrogen- and non-hydrogen-bonded complexes. H2CO·H2O and H2CO·H2S

Molecular Physics ◽

10.1080/00268977900102231 ◽

1979 ◽

Vol 38 (4) ◽

pp. 1051-1059 ◽

Cited By ~ 17

Author(s):

M. Ahlström ◽

B. Jönsson ◽

G. Karlström

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Bonded Complexes ◽

Hydrogen Bonded

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