Electronic Calculation on NH3. Harmonic Force Constants, Infrared and Ultraviolet Spectra

S. Bratož; M. Allavena

doi:10.1063/1.1733435

Electronic Calculation on NH3. Harmonic Force Constants, Infrared and Ultraviolet Spectra

The Journal of Chemical Physics ◽

10.1063/1.1733435 ◽

1962 ◽

Vol 37 (9) ◽

pp. 2138-2143 ◽

Cited By ~ 31

Author(s):

S. Bratož ◽

M. Allavena

Keyword(s):

Force Constants ◽

Harmonic Force ◽

Ultraviolet Spectra ◽

Electronic Calculation

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Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00785 ◽

2017 ◽

Vol 14 (1) ◽

pp. 274-281 ◽

Cited By ~ 17

Author(s):

Alice E. A. Allen ◽

Michael C. Payne ◽

Daniel J. Cole

Keyword(s):

Molecular Mechanics ◽

Force Fields ◽

Hessian Matrix ◽

Force Constants ◽

Harmonic Force

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Ab Initio Calculation of Harmonic Force Constants. II. Application to Gaussian Wavefunctions for H2+

The Journal of Chemical Physics ◽

10.1063/1.1671894 ◽

1969 ◽

Vol 51 (11) ◽

pp. 4997-5001 ◽

Cited By ~ 20

Author(s):

David M. Bishop ◽

A. Macias

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Force Constants ◽

Harmonic Force

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Ab Initio Calculation of Harmonic Force Constants. VII. Results from Some Two‐Electron SCF Wavefunctions

The Journal of Chemical Physics ◽

10.1063/1.1678408 ◽

1972 ◽

Vol 57 (3) ◽

pp. 1364-1365 ◽

Cited By ~ 1

Author(s):

A. Macias

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Force Constants ◽

Harmonic Force

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Empirical Determination of the Harmonic Force Constants in Benzene. 2. The C−H Stretch System

The Journal of Physical Chemistry A ◽

10.1021/jp027333y ◽

2003 ◽

Vol 107 (13) ◽

pp. 2160-2171 ◽

Cited By ~ 2

Author(s):

Svetoslav Rashev

Keyword(s):

Force Constants ◽

Harmonic Force ◽

Empirical Determination

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ChemInform Abstract: Combination of Theoretical ab Initio and Experimental Information To Obtain Reliable Harmonic Force Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde, and Ethylene.

Chemischer Informationsdienst ◽

10.1002/chin.198409069 ◽

1984 ◽

Vol 15 (9) ◽

Author(s):

P. PULAY ◽

G. FORGARASI ◽

G. PONGOR ◽

J. E. BOGGS ◽

A. VARGHA

Keyword(s):

Ab Initio ◽

Force Fields ◽

Experimental Information ◽

Force Constants ◽

Quantum Mechanical ◽

Harmonic Force

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Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde

Theoretica Chimica Acta ◽

10.1007/bf00527480 ◽

1974 ◽

Vol 32 (3) ◽

pp. 253-264 ◽

Cited By ~ 82

Author(s):

Wilfried Meyer ◽

P�ter Pulay

Keyword(s):

Force Constants ◽

Equilibrium Geometry ◽

Harmonic Force ◽

Hartree Fock

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Harmonic force constants of boron trihalides and some mixed halides of boron

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80026-x ◽

1994 ◽

Vol 304 (3) ◽

pp. 279-284 ◽

Cited By ~ 1

Author(s):

Juan Roberto Anacona ◽

Marcos Loroño

Keyword(s):

Force Constants ◽

Harmonic Force

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A classification of harmonic force constants

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/15/29/005 ◽

1982 ◽

Vol 15 (29) ◽

pp. 5937-5944 ◽

Cited By ~ 2

Author(s):

M A Ball

Keyword(s):

Force Constants ◽

Harmonic Force

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ChemInform Abstract: Harmonic Force Constants of the H3Si-O--AlH3 Anion. A Model of Si -O-Al Bonds in Aluminosilicates.

ChemInform ◽

10.1002/chin.198918003 ◽

1989 ◽

Vol 20 (18) ◽

Author(s):

J.-R. HILL ◽

J. SAUER

Keyword(s):

Force Constants ◽

Harmonic Force

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Linear force constants in harmonic force fields

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87238-5 ◽

1984 ◽

Vol 117 (1-2) ◽

pp. 11-18 ◽

Cited By ~ 6

Author(s):

Krzysztof Kuczera

Keyword(s):

Force Fields ◽

Force Constants ◽

Harmonic Force ◽

Linear Force

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