Vibrational spectra of medium size molecular systems from DFT and ab-initio quartic force field calculations

In the Frontiers of Computational Science ◽

10.1201/b12167-19 ◽

2005 ◽

pp. 168-179

Author(s):

C. Pouchan ◽

D. Bégué ◽

P. Carbonniére ◽

N. Gohaud

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibrational Spectra ◽

Medium Size ◽

Force Field Calculations ◽

Molecular Systems

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Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

Chemical Physics ◽

10.1016/0301-0104(89)87073-9 ◽

1989 ◽

Vol 130 (1-3) ◽

pp. 451-456 ◽

Author(s):

Javier Fernandez Sanz ◽

Antonio Marquez ◽

Claude Pouchan

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibrational Spectra ◽

Harmonic Force ◽

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The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80386-6 ◽

1986 ◽

Vol 147 (3-4) ◽

pp. 321-329 ◽

Author(s):

W. Pyckhout ◽

I. Callaerts ◽

C. Van Alsenoy ◽

H.J. Geise ◽

A. Almenningen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations

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The form of the normal modes of s-triazine: infrared and Raman spectral analysis and ab initio force field calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(98)00244-3 ◽

1999 ◽

Vol 55 (5) ◽

pp. 1011-1020 ◽

Author(s):

P.J. Larkin ◽

M.P. Makowski ◽

N.B. Colthup

Keyword(s):

Spectral Analysis ◽

Force Field ◽

Ab Initio ◽

Normal Modes ◽

Force Field Calculations ◽

Raman Spectral ◽

Raman Spectral Analysis

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The formation and isomerization of 3-amino-2-butenenitrile (diacetonitrile) and its anion, followed by IR spectra, ab initio and DFT force field calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00510-4 ◽

2003 ◽

Vol 636 (1-3) ◽

pp. 167-183 ◽

Author(s):

S.I. Novkova ◽

M.K. Georgieva ◽

Y.I. Binev ◽

Ch.Ts. Petkov ◽

I.G. Binev

Keyword(s):

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Ab Initio And Dft

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The molecular structure of pyridine in the gas phase determined from electron diffraction, microwave and infrared data and ab-initio force-field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(87)87034-5 ◽

1987 ◽

Vol 156 (3-4) ◽

pp. 315-329 ◽

Author(s):

W. Pyckhout ◽

N. Horemans ◽

C. Van Alsenoy ◽

H.J. Geise ◽

D.W.H. Rankin

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations ◽

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The non-bonded interactions in D-glucose and β-maltose: an ab initio study of conformations produced by empirical force-field calculations

Carbohydrate Research ◽

10.1016/0008-6215(79)80003-8 ◽

1979 ◽

Vol 76 (1) ◽

pp. 23-37 ◽

Author(s):

Steen Melberg ◽

Kjeld Rasmussen ◽

Raimondo Scordamaglia ◽

Camillo Tosi

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Force Field Calculations ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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The conversion of phenylpropanedinitrile (phenylmalononitrile) into the carbanion, followed by IR spectra, ab initio and DFT force field calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(03)00118-5 ◽

2003 ◽

Vol 59 (13) ◽

pp. 3041-3052 ◽

Author(s):

Yuri I Binev ◽

Miglena K Georgieva ◽

Snezhana I Novkova

Keyword(s):

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Ab Initio And Dft

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A reinvestigation of the molecular structure of dimethyl- N -nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra

Journal of Molecular Structure ◽

10.1016/s0022-2860(98)00847-3 ◽

1999 ◽

Vol 485-486 ◽

pp. 153-161 ◽

Author(s):

Igor F. Shishkov ◽

Lyudmila V. Khristenko ◽

Victor A. Sipachev ◽

Lev V. Vilkov ◽

Svein Samdal ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Molecular Geometry ◽

Gas Electron Diffraction

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The formation and isomerization of the sodium methoxide adducts of cinnamylidenemalononitrile, followed by IR spectra and ab initio force field calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00499-1 ◽

2000 ◽

Vol 532 (1-3) ◽

pp. 31-36 ◽

Author(s):

Y.I Binev ◽

I.G Binev ◽

I.N Juchnovski

Keyword(s):

Force Field ◽

Ab Initio ◽

Sodium Methoxide ◽

Force Field Calculations

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Chapter 11. Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization

Inverse Problems of Vibrational Spectroscopy ◽

10.1515/9783110943269.259 ◽

2014 ◽

Keyword(s):

Experimental Data ◽

Force Field ◽

Ab Initio ◽

Force Field Calculations ◽

Molecular Force ◽

Method Of Regularization ◽

Molecular Force Field ◽

Joint Treatment

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