Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 1.—Method, application to cyanoacetylene and comparison with semi-empirical “all-valence” theories

Hubert P. Figeys; Paul Geerlings; Christian Van Alsenoy

doi:10.1039/f29797500528

Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 1.—Method, application to cyanoacetylene and comparison with semi-empirical “all-valence” theories

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29797500528 ◽

1979 ◽

Vol 75 (0) ◽

pp. 528-541 ◽

Cited By ~ 15

Author(s):

Hubert P. Figeys ◽

Paul Geerlings ◽

Christian Van Alsenoy

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Absorption Bands ◽

Integrated Intensities ◽

Semi Empirical ◽

Infrared Absorption Bands

Download Full-text

ChemInform Abstract: AB INITIO- AND LMO-STUDIES OF INTEGRATED INTENSITIES OF INFRARED ABSORPTION BANDS OF POLYATOMIC MOLECULES. PART 1. METHOD, APPLICATION TO CYANOACETYLENE AND COMPARISON WITH SEMIEMPIRICAL ALL-VALENCE THEORIES

Chemischer Informationsdienst ◽

10.1002/chin.197920049 ◽

1979 ◽

Vol 10 (20) ◽

Author(s):

H. P. FIGEYS ◽

P. GEERLINGS ◽

C. VAN ALSENOY

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Absorption Bands ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

ChemInform Abstract: AB INITIO AND LOCALIZED MOLECULAR ORBITAL STUDIES OF THE INTEGRATED INTENSITIES OF INFRARED ABSORPTION BANDS OF POLYATOMIC MOLECULES. PART 5. MINIMAL- AND EXTENDED-BASIS-SET RESULTS FOR THE PYRAMIDAL SERIES AMMONIA, PHOSPHINE, AND THE

Chemischer Informationsdienst ◽

10.1002/chin.198209002 ◽

1982 ◽

Vol 13 (9) ◽

Author(s):

H. P. FIGEYS ◽

D. BERCKMANS ◽

P. GEERLINGS

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Basis Set ◽

Absorption Bands ◽

Integrated Intensities ◽

Extended Basis ◽

Infrared Absorption Bands

Download Full-text

Ab initio and localized molecular orbital studies of the integrated intensities of infrared absorption bands of polyatomic molecules. Part 4.—Complexes between chloroform and three aliphatic nitriles (CH3CN, CCl3CN and HCCCN); influence of hydrogen bonding on the CH and CN infrared characteristics in proton donor and acceptor molecules

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29817700721 ◽

1981 ◽

Vol 77 (5) ◽

pp. 721-740 ◽

Cited By ~ 9

Author(s):

Hubert P. Figeys ◽

Paul Geerlings ◽

Didier Berckmans ◽

Christian Van Alsenoy

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Infrared Absorption ◽

Proton Donor ◽

Polyatomic Molecules ◽

Absorption Bands ◽

Donor And Acceptor ◽

Aliphatic Nitriles ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

ChemInform Abstract: AB INITIO- AND LMO-STUDIES OF INTEGRATED INTENSITIES OF INFRARED ABSORPTION BANDS OF POLYATOMIC MOLECULES. PART 2. CHLOROACETONITRILES

Chemischer Informationsdienst ◽

10.1002/chin.197920050 ◽

1979 ◽

Vol 10 (20) ◽

Author(s):

H. P. FIGEYS ◽

P. GEERLINGS ◽

C. VAN ALSENOY

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Absorption Bands ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

Ab initio and LMO studies on the integrated intensities of infrared absorption bands of polyatomic molecules

Journal of Molecular Structure ◽

10.1016/0022-2860(79)80253-7 ◽

1979 ◽

Vol 57 ◽

pp. 271-281 ◽

Cited By ~ 9

Author(s):

Hubert P. Figeys ◽

Didier Berckmans ◽

Paul Geerlings

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Absorption Bands ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 2.—Chloroacetonitriles

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29797500542 ◽

1979 ◽

Vol 75 (0) ◽

pp. 542-555 ◽

Cited By ~ 10

Author(s):

Hubert P. Figeys ◽

Paul Geerlings ◽

Christian Van Alsenoy

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Absorption Bands ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

Ab initio and localised molecular orbital studies of the integrated intensities of infrared absorption bands of polyatomic molecules. Part 5.—Minimal- and extended-basis-set results for the pyramidal AX3series (A = N, P; X = H, F)

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29817702091 ◽

1981 ◽

Vol 77 (11) ◽

pp. 2091-2103 ◽

Cited By ~ 7

Author(s):

Hubert P. Figeys ◽

Didier Berckmans ◽

Paul Geerlings

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Basis Set ◽

Absorption Bands ◽

Integrated Intensities ◽

Extended Basis ◽

Infrared Absorption Bands

Download Full-text

Ab initio and LMO studies of the integrated intensities of infrared absorption bands of polyatomic molecules. 6. The formic acid monomer: influence of isotopic substitution

The Journal of Physical Chemistry ◽

10.1021/j100312a016 ◽

1988 ◽

Vol 92 (1) ◽

pp. 61-65 ◽

Cited By ~ 6

Author(s):

Didier Berckmans ◽

Hubert P. Figeys ◽

Paul Geerlings

Keyword(s):

Formic Acid ◽

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Isotopic Substitution ◽

Absorption Bands ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

Ab initio and LMO studies on the integrated intensities of infrared absorption bands of polyatomic molecules. 7. The formic acid dimer. Influence of hydrogen bonding and isotopic substitution

The Journal of Physical Chemistry ◽

10.1021/j100312a017 ◽

1988 ◽

Vol 92 (1) ◽

pp. 66-73 ◽

Cited By ~ 12

Author(s):

Didier Berckmans ◽

Hubert P. Figeys ◽

Yves Marechal ◽

Paul Geerlings

Keyword(s):

Hydrogen Bonding ◽

Formic Acid ◽

Ab Initio ◽

Infrared Absorption ◽

Polyatomic Molecules ◽

Isotopic Substitution ◽

Absorption Bands ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text

An ab initio “3.1” quantum chemical investigation and LMO interpretation of the integrated intensities of infrared absorption bands in NH3, PH3, NF3 AND PF3

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(87)87024-0 ◽

1987 ◽

Vol 149 (3-4) ◽

pp. 243-257 ◽

Cited By ~ 5

Author(s):

D. Berckmans ◽

H.P. Figeys ◽

P. Geerlings

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Quantum Chemical ◽

Chemical Investigation ◽

Absorption Bands ◽

Quantum Chemical Investigation ◽

Integrated Intensities ◽

Infrared Absorption Bands

Download Full-text