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

A general iterative time-independent perturbation theory

1985 ◽  
Vol 63 (9) ◽  
pp. 1157-1161 ◽  
Author(s):  
F. Castaño ◽  
L. Laín ◽  
M. N. Sanchez ◽  
A. Torre
Keyword(s):  
Perturbation Theory ◽  
Power Series ◽  
Iterative Method ◽  
Perturbation Methods ◽  
Lennard Jones ◽  
Insight Into ◽  
Considerable Insight

An iterative method for time-independent perturbation theory is presented. Lennard-Jones–Brillouin–Wigner (LBW) and Rayleigh–Schrödinger (RS) power series are shown to be particular cases of the iteration and the combined expansion–iteration. Improvements in convergence of the power series are suggested and analyzed.The iterative method gives considerable insight into the nature and relative convergence of the currently used time-independent perturbation methods.

Aspects of the weak-coupling theory of open systems

1983 ◽  
Vol 61 (11) ◽  
pp. 1479-1485 ◽  
Author(s):  
I. D. Cox ◽  
W. E. Hagston ◽  
B. J. Holmes
Keyword(s):  
Perturbation Theory ◽  
Open System ◽  
Weak Coupling ◽  
Open Systems ◽  
Higher Order ◽  
Projection Operators ◽  
Coupling Theory ◽  
Weak Coupling Theory ◽  
Damping Theory ◽  
Insight Into

Damping theory of an open system S is usually formulated in terms of projection operators which introduce nonuniqueness into the analysis. An insight into the nature of the approximations that arise from this aspect of the formalism is revealed by considering systems of varying complexity. This leads to the conclusion that the results of higher order perturbation theory approximations may not be meaningful.

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

Disentangling the IR spectra of 2,3,3,3-tetrafluoropropene using an ab initio description of vibrational polyads by means of canonical Van Vleck perturbation theory

2019 ◽  
Vol 239 ◽  
pp. 106656 ◽  
Author(s):  
Andrea Pietropolli Charmet ◽  
Luca Bizzocchi ◽  
Barbara Michela Giuliano ◽  
Paola Caselli ◽  
Norman C. Craig ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Ir Spectra ◽  
Ab Initio ◽  
Van Vleck
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