Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory

1988 ◽  
Vol 88 (7) ◽  
pp. 4378-4390 ◽  
Author(s):  
Edwin L. Sibert
Keyword(s):  
Perturbation Theory ◽  
Polyatomic Molecules ◽  
Theoretical Studies ◽  
Vibrationally Excited ◽  
Van Vleck

Theoretical studies of heavy‐atom magnetic shielding in some small polyatomic molecules

1974 ◽  
Vol 60 (7) ◽  
pp. 2574-2583 ◽  
Author(s):  
B. R. Appleman ◽  
T. Tokuhiro ◽  
G. Fraenkel ◽  
C. W. Kern
Keyword(s):  
Heavy Atom ◽  
Polyatomic Molecules ◽  
Magnetic Shielding ◽  
Theoretical Studies

Multireference Generalized Van Vleck Perturbation Theory (GVVPT2) Study of the NCO + HCNO Reaction: Insight into Intermediates†

2010 ◽  
Vol 114 (33) ◽  
pp. 8831-8836 ◽  
Author(s):  
Yvonne E. Bongfen Mbote ◽  
Yuriy G. Khait ◽  
Cynthia Hardel ◽  
Mark R. Hoffmann
Keyword(s):  
Perturbation Theory ◽  
Van Vleck ◽  
Insight Into

Vibrational energy transfer. Collisional quenching of competitive unimolecular reactions

1968 ◽  
Vol 46 (2) ◽  
pp. 341-343 ◽  
Author(s):  
D. C. Tardy ◽  
C. W. Larson ◽  
B. S. Rabinovitch
Keyword(s):  
Vibrational Energy ◽  
Heat Bath ◽  
Polyatomic Molecules ◽  
Unimolecular Reaction ◽  
Collisional Quenching ◽  
Kcal Mole ◽  
Vibrationally Excited ◽  
Reaction Systems ◽  
A Value ◽  
Collisional Deexcitation

A technique is described for the study of collisional deexcitation of highly vibrationally excited polyatomic molecules by use of externally activated competitive unimolecular reaction systems. This method has some advantages and is illustrated by the decomposition of chemically activated hexyl-3 radicals in the presence of H2 and CF4 as heat bath molecules. The former removes ~1.2 kcal mole−1 per successful collision; while for the latter a value in excess of 4.6 kcal is found so that CF4 behaves operationally like a strong collider.

Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes

2008 ◽  
Vol 112 (12) ◽  
pp. 2677-2682 ◽  
Author(s):  
Ajitha Devarajan ◽  
Alexander V. Gaenko ◽  
Yuri G. Khait ◽  
Mark R. Hoffmann
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Van Vleck
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