Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities

Brenda Thies Colegrove; Henry F. Schaefer

doi:10.1063/1.459446

Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities

The Journal of Chemical Physics ◽

10.1063/1.459446 ◽

1990 ◽

Vol 93 (10) ◽

pp. 7230-7242 ◽

Cited By ~ 16

Author(s):

Brenda Thies Colegrove ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures ◽

Infrared Intensities

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Molecular geometry, vibrational frequencies, infrared intensities and CN effective bond charges in a series of simple nitrile compounds: HF/6–31+G(d,p) molecular orbital study

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00140-3 ◽

1997 ◽

Vol 436-437 ◽

pp. 427-433 ◽

Cited By ~ 6

Author(s):

Todor Dudev ◽

Petia Bobadova-Parvanova ◽

Daniela Pencheva ◽

Boris Galabov

Keyword(s):

Molecular Orbital ◽

Molecular Geometry ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study ◽

Infrared Intensities

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Molecular Structures and Vibrational Frequencies

A Chemist's Guide to Density Functional Theory ◽

10.1002/3527600043.ch8 ◽

2001 ◽

pp. 119-136 ◽

Cited By ~ 1

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

Chemical Physics Letters ◽

10.1016/0009-2614(86)85106-5 ◽

1986 ◽

Vol 126 (1) ◽

pp. 1-6 ◽

Cited By ~ 24

Author(s):

J.Stephen Binkley ◽

Michael J. Frisch ◽

Henry F. Schaefer

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Hartree Fock ◽

Infrared Intensities

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The ab initio calculated molecular structures, force fields and vibrational frequencies of some organic azides

Journal of Molecular Structure ◽

10.1016/0022-2860(86)85115-8 ◽

1986 ◽

Vol 142 ◽

pp. 285-290 ◽

Cited By ~ 9

Author(s):

C.E. Sjørgen ◽

C.J. Nielsen

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Organic Azides

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Palladium(II) and platinum(II) complexes containing benzimidazole ligands: Molecular structures, vibrational frequencies and cytotoxicity

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.02.014 ◽

2011 ◽

Vol 991 (1-3) ◽

pp. 108-126 ◽

Cited By ~ 58

Author(s):

Nour T. Abdel Ghani ◽

Ahmed M. Mansour

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

Physical Chemistry Chemical Physics ◽

10.1039/b810877c ◽

2008 ◽

Vol 10 (44) ◽

pp. 6621 ◽

Cited By ~ 66

Author(s):

Carlos A. Jiménez-Hoyos ◽

Benjamin G. Janesko ◽

Gustavo E. Scuseria

Keyword(s):

Vibrational Frequencies ◽

Density Functionals ◽

Infrared Intensities

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Structures, thermochemistry, vibrational frequencies and integrated infrared intensities of SF5CF3and SF5, with implications for global temperature patterns

Molecular Physics ◽

10.1080/00268970410001713263 ◽

2004 ◽

Vol 102 (13) ◽

pp. 1415-1439 ◽

Cited By ~ 12

Author(s):

Wenguo Xu * ◽

Cuiling Xiao ◽

Qianshu Li ◽

Yaoming Xie ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Global Temperature ◽

Infrared Intensities

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Effects of wave function modifications on calculated CH vibrational frequencies and infrared intensities of the dihaloethylenes

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(96)01790-8 ◽

1997 ◽

Vol 53 (5) ◽

pp. 733-747 ◽

Cited By ~ 19

Author(s):

João Bosco P. da Silva ◽

Mozart N. Ramos ◽

Roy E. Bruns

Keyword(s):

Wave Function ◽

Vibrational Frequencies ◽

Infrared Intensities

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