Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene

1985 ◽  
Vol 107 (23) ◽  
pp. 6487-6494 ◽  
Author(s):  
Harrell Sellers ◽  
Peter Pulay ◽  
James E. Boggs
Keyword(s):  
Vibrational Spectrum ◽  
Theoretical Prediction ◽  
Force Field ◽  
Vibrational Spectra

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

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

Force Field and Assignment of the Vibrational Spectrum of Anthracene:  Theoretical Prediction

1996 ◽  
Vol 100 (33) ◽  
pp. 13963-13970 ◽  
Author(s):  
D. Chakraborty ◽  
R. Ambashta ◽  
S. Manogaran
Keyword(s):  
Vibrational Spectrum ◽  
Theoretical Prediction ◽  
Force Field
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