Theoretical prediction of vibrational spectra. Scaled quantum mechanical (SQM) force field for fluorobenzene

1988 ◽  
Vol 44 (11) ◽  
pp. 1067-1077 ◽  
Author(s):  
Géza Fogarasi ◽  
Attila G. Császár
Keyword(s):  
Theoretical Prediction ◽  
Force Field ◽  
Vibrational Spectra ◽  
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

Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine

1984 ◽  
Vol 106 (10) ◽  
pp. 2765-2769 ◽  
Author(s):  
Gabor Pongor ◽  
Peter Pulay ◽  
Geza Fogarasi ◽  
James E. Boggs
Keyword(s):  
Theoretical Prediction ◽  
Force Field ◽  
Vibrational Spectra

Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine

1985 ◽  
Vol 114 (2) ◽  
pp. 445-453 ◽  
Author(s):  
Gábor Pongor ◽  
Géza Fogarasi ◽  
James E. Boggs ◽  
Péter Pulay
Keyword(s):  
Theoretical Prediction ◽  
Force Field ◽  
Vibrational Spectra ◽  
Out Of Plane

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

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
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