A priori results for molecular geometry, scaled quantum mechanical (SQM) force field, and vibrational spectra of pyridazine

1993 ◽  
Vol 97 (7) ◽  
pp. 1356-1363 ◽  
Author(s):  
Attila R. Berces ◽  
Peter G. Szalay ◽  
Ildiko Magdo ◽  
Geza Fogarasi ◽  
Gabor Pongor
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
A Priori ◽  
Molecular Geometry ◽  
Quantum Mechanical

ChemInform Abstract: A Priori Results for Molecular Geometry, Scaled Quantum Mechanical ( SQM) Force Field, and Vibrational Spectra of Pyridazine.

ChemInform ◽  
2010 ◽  
Vol 24 (22) ◽  
pp. no-no
Author(s):  
A. R. BERCES ◽  
P. G. SZALAY ◽  
I. MAGDO ◽  
G. FOGARASI ◽  
G. PONGOR
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
A Priori ◽  
Molecular Geometry ◽  
Quantum Mechanical

Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine

1992 ◽  
Vol 48 (1) ◽  
pp. 111-119 ◽  
Author(s):  
Gábor Pongor ◽  
Géza Fogarasi ◽  
Ildikó Magdó ◽  
James E. Boggs ◽  
Gábor Keresztury ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Force Field ◽  
Vibrational Spectra ◽  
A Priori ◽  
Quantum Mechanical

Use of a scaled quantum-mechanical (SQM) force field for the interpretation and prediction of the vibrational spectra of 4H-pyran-4-thione

1989 ◽  
Vol 45 (6) ◽  
pp. 679-693 ◽  
Author(s):  
Árpád Somogyi ◽  
George Jalsovszky ◽  
Csaba Fülöp ◽  
Jeff Stark ◽  
James E. Boggs
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Quantum Mechanical

scholarly journals The Vibrational Spectra of Silane and Germane Derivatives. Part IV. The Infrared and Raman Spectra of the Iodo(methyl)germanes

1971 ◽  
Vol 49 (18) ◽  
pp. 2931-2936 ◽  
Author(s):  
J. W. Anderson ◽  
G. K. Barker ◽  
J. E. Drake And ◽  
R. T. Hemmings
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
A Priori ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Fundamental Frequencies

The infrared and Raman spectra of the series of iodo(methyl)germanes, CH3GeI3, (CH3)2GeI2, and (CH3)3GeI have been recorded. A normal coordinate analysis based on a modified valence force field confirms the a priori assignments for all of the fundamental frequencies except the torsional modes.

A Priori Scaled Quantum Mechanical Vibrational Spectra of trans- and cis-Stilbene

1995 ◽  
Vol 99 (29) ◽  
pp. 11392-11398 ◽  
Author(s):  
Juan Francisco Arenas ◽  
Isabel Lopez Tocon ◽  
Juan Carlos Otero ◽  
Juan Ignacio Marcos
Keyword(s):  
Vibrational Spectra ◽  
A Priori ◽  
Quantum Mechanical

Scaled Quantum-Mechanical Force Field and Vibrational Spectra of 3-Methylthiophene

1996 ◽  
Vol 100 (8) ◽  
pp. 2907-2914 ◽  
Author(s):  
V. Hernández ◽  
F. J. Ramírez ◽  
J. Casado ◽  
J. T. López Navarrete
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Mechanical Force ◽  
Quantum Mechanical

Vibrational spectra, scaled quantum-mechanical (SQM) force field and assignments for 4H-pyran-4-one

1986 ◽  
Vol 42 (4) ◽  
pp. 473-486 ◽  
Author(s):  
Pál Császár ◽  
Attila Császár ◽  
Árpád Somogyi ◽  
Zoltán Dinya ◽  
Sándor Holly ◽  
...  
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Quantum Mechanical
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