Multi-Electronic-State Molecular Dynamics:  A Wave Function Approach with Applications

1996 ◽  
Vol 100 (19) ◽  
pp. 7884-7895 ◽  
Author(s):  
Todd J. Martinez ◽  
M. Ben-Nun ◽  
R. D. Levine
Keyword(s):  
Molecular Dynamics ◽  
Wave Function ◽  
Electronic State ◽  
Function Approach

Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian

1999 ◽  
Vol 110 (2) ◽  
pp. 936-946 ◽  
Author(s):  
A. Raab ◽  
G. A. Worth ◽  
H.-D. Meyer ◽  
L. S. Cederbaum
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Model Hamiltonian

Wave function approach to reaction matrix theory. II

1977 ◽  
Vol 15 (4) ◽  
pp. 1257-1260 ◽  
Author(s):  
B. Talukdar ◽  
N. Mallick ◽  
S. B. Sarkar ◽  
L. Mondal
Keyword(s):  
Wave Function ◽  
Matrix Theory ◽  
Function Approach ◽  
Reaction Matrix

scholarly journals α -cluster formation and decay in the quartetting wave function approach

2017 ◽  
Vol 95 (6) ◽  
Author(s):  
Chang Xu ◽  
G. Röpke ◽  
P. Schuck ◽  
Zhongzhou Ren ◽  
Y. Funaki ◽  
...  
Keyword(s):  
Wave Function ◽  
Cluster Formation ◽  
Function Approach

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

2018 ◽  
Vol 20 (13) ◽  
pp. 8753-8764 ◽  
Author(s):  
Eric Michoulier ◽  
Jennifer A. Noble ◽  
Aude Simon ◽  
Joëlle Mascetti ◽  
Céline Toubin
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Electronic State ◽  
Binding Energies ◽  
Ground Electronic State ◽  
Barrier Heights ◽  
Classical Molecular Dynamics ◽  
Interstellar Ice

The present work represents a complete description of PAH–ice interaction in the ground electronic state and at low temperature, providing the binding energies and barrier heights necessary to the ongoing improvement of astrochemical models.

On the conversion XCN ⟷ XNC via an efficient and economic perturbative wave function approach

2018 ◽  
Vol 116 (17) ◽  
pp. 2147-2161
Author(s):  
Shovan Manna ◽  
Suvonil Sinha Ray ◽  
Pradipta Ghosh ◽  
Sudip Chattopadhyay
Keyword(s):  
Wave Function ◽  
Function Approach

scholarly journals α decay to a doubly magic core in the quartetting wave function approach

2020 ◽  
Vol 101 (2) ◽  
Author(s):  
Shuo Yang ◽  
Chang Xu ◽  
Gerd Röpke ◽  
Peter Schuck ◽  
Zhongzhou Ren ◽  
...  
Keyword(s):  
Wave Function ◽  
Function Approach ◽  
Α Decay

scholarly journals α-decay width ofPo212from a quartetting wave function approach

2016 ◽  
Vol 93 (1) ◽  
Author(s):  
Chang Xu ◽  
Zhongzhou Ren ◽  
G. Röpke ◽  
P. Schuck ◽  
Y. Funaki ◽  
...  
Keyword(s):  
Wave Function ◽  
Decay Width ◽  
Function Approach ◽  
Α Decay
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