AB Initio Molecular Orbital Calculation of the Vibrational Frequencies of XY 4
                  - n Anions

Larry A. Curtiss

doi:10.1149/198601.0289pv

AB Initio Molecular Orbital Calculation of the Vibrational Frequencies of XY 4 - n Anions

ECS Proceedings Volumes ◽

10.1149/198601.0289pv ◽

1986 ◽

Vol 1986-1 (1) ◽

pp. 289-295

Author(s):

Larry A. Curtiss

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation ◽

Vibrational Frequencies

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Ab initio molecular orbital calculation and semiempirical analysis of the vibrational frequencies and force constants of nitrosyl fluoride (ONF) and nitrogen hypofluorite (FON)

The Journal of Physical Chemistry ◽

10.1021/j100273a014 ◽

1986 ◽

Vol 90 (1) ◽

pp. 56-61 ◽

Cited By ~ 11

Author(s):

L. A. Curtiss ◽

V. A. Maroni

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation ◽

Vibrational Frequencies ◽

Force Constants

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Prediction of Vibrational Spectra by Computational Chemistry. Ab initio Molecular Orbital Calculation of Vibrational Frequencies and infrared Intensities of Gas Phase Dichloromethane Molecules CH2Cl2, CHDCl2 and CD2Cl2.

Journal of Computer Chemistry Japan ◽

10.2477/jccj.1.47 ◽

2002 ◽

Vol 1 (2) ◽

pp. 47-58

Author(s):

Kazutoshi TANABE ◽

Takatoshi MATSUMOTO ◽

Seiji TSUZUKI

Keyword(s):

Ab Initio ◽

Computational Chemistry ◽

Gas Phase ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Molecular Orbital Calculation ◽

Vibrational Frequencies ◽

Infrared Intensities

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Ab initio molecular orbital calculations on isolated vibrational frequencies in AMe3 radicals and radical ions ( A = B-, C, N+, Al-, Si, P+)

The Journal of Physical Chemistry ◽

10.1021/j100401a017 ◽

1986 ◽

Vol 90 (10) ◽

pp. 2057-2060 ◽

Cited By ~ 6

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Calculations ◽

Radical Ions

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Reactions of gaseous mono- and dihaloethenes with methylamine radical cation: a study of mechanism by Fourier transform ion cyclotron resonance spectrometry and ab initio molecular orbital calculation

European Journal of Mass Spectrometry ◽

10.1255/ejms.255 ◽

1999 ◽

Vol 5 (1) ◽

pp. 93 ◽

Cited By ~ 4

Author(s):

Andreas Nixdorf ◽

Hans- Friedrich Grützmacher

Keyword(s):

Fourier Transform ◽

Ab Initio ◽

Molecular Orbital ◽

Radical Cation ◽

Cyclotron Resonance ◽

Molecular Orbital Calculation ◽

Ion Cyclotron Resonance ◽

Ion Cyclotron ◽

Ion Cyclotron Resonance Spectrometry

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Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies

The Journal of Physical Chemistry ◽

10.1021/j100222a009 ◽

1982 ◽

Vol 86 (25) ◽

pp. 4878-4882 ◽

Cited By ~ 40

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Atomic Hydrogen ◽

Vibrational Frequencies ◽

Atomic Fluorine ◽

Transition Structures ◽

Equilibrium Geometries

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The structure of bisulfate and perchlorate on a Pt(111) electrode surface studied by infrared spectroscopy and ab-initio molecular orbital calculation

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/0368-2048(93)80117-5 ◽

1993 ◽

Vol 64-65 ◽

pp. 515-522 ◽

Cited By ~ 65

Author(s):

Y. Sawatari ◽

J. Inukai ◽

M. Ito

Keyword(s):

Infrared Spectroscopy ◽

Ab Initio ◽

Molecular Orbital ◽

Electrode Surface ◽

Molecular Orbital Calculation

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Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp011245g ◽

2001 ◽

Vol 105 (41) ◽

pp. 9366-9374 ◽

Cited By ~ 61

Author(s):

Hiroshi Yokoyama ◽

Hidekazu Watanabe ◽

Takuichiro Omi ◽

Shun-ichi Ishiuchi ◽

Masaaki Fujii

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation ◽

Hydrogen Bonded

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Elementary reaction path on polychlorinated biphenyls formation from polychlorinated benzenes in heterogeneous phase using ab initio molecular orbital calculation

Chemosphere ◽

10.1016/s0045-6535(02)00626-4 ◽

2003 ◽

Vol 50 (4) ◽

pp. 457-467 ◽

Cited By ~ 4

Author(s):

Mitsuhito Hirota ◽

Hiromitsu Takashita ◽

Junichi Kato ◽

Akio Fuwa

Keyword(s):

Polychlorinated Biphenyls ◽

Ab Initio ◽

Molecular Orbital ◽

Reaction Path ◽

Molecular Orbital Calculation ◽

Elementary Reaction ◽

Heterogeneous Phase ◽

Polychlorinated Benzenes

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An Approach to the ab initio Molecular Orbital Calculation of the Stabilizing Energy on Polymer Double-Stranded Helix

Polymer Journal ◽

10.1295/polymj.29.65 ◽

1997 ◽

Vol 29 (1) ◽

pp. 65-68 ◽

Cited By ~ 3

Author(s):

Hiroshi Kusanagi ◽

Yozo Chatani ◽

Hiroyuki Tadokoro

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation

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Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set

International Journal of Quantum Chemistry ◽

10.1002/qua.560200408 ◽

1981 ◽

Vol 20 (4) ◽

pp. 843-859 ◽

Cited By ~ 48

Author(s):

Hiroshi Kashiwagi ◽

Shigeru Obara

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation ◽

Basis Set ◽

Double Zeta ◽

Double Zeta Basis

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