scholarly journals State-to-state modeling of oxygen relaxation taking into account electron kinetics

2021 ◽  
Vol 1959 (1) ◽  
pp. 012034
Author(s):  
M Melnik ◽  
E Kustova
1997 ◽  
Vol 07 (C4) ◽  
pp. C4-143-C4-154 ◽  
Author(s):  
L. L. Alves ◽  
G. Gousset ◽  
C. M. Ferreira
Keyword(s):  

1996 ◽  
Vol 36 (4) ◽  
pp. 449-469 ◽  
Author(s):  
S. Pfau ◽  
J. Rohmann ◽  
D. Uhrlandt ◽  
R. Winkler

2015 ◽  
Vol 48 (35) ◽  
pp. 355303 ◽  
Author(s):  
N A Medvedev ◽  
R A Rymzhanov ◽  
A E Volkov

Various molecular parameters in quantum chemistry could be computed as derivatives of energy over different arguments. Unfortunately, it is quite complicated to obtain analytical expression for characteristics that are of interest in the framework of methods that account electron correlation. Especially it relates to the coupled cluster (CC) theory. In such cases, numerical differentiation comes to rescue. This approach, like any other numerical method has empirical parameters and restrictions that require investigation. Current work is called to clarify the details of Finite-Field method usage for high-order derivatives calculation in CC approaches. General approach to the parameter choice and corresponding recommendations about numerical steadiness verification are proposed. As an example of Finite-Field approach implementation characterization of optical properties of fullerene passing process through the aperture of carbon nanotorus is given.


2015 ◽  
Vol 160 ◽  
pp. 296-305 ◽  
Author(s):  
Barbora Laskova ◽  
Thomas Moehl ◽  
Ladislav Kavan ◽  
Marketa Zukalova ◽  
Xianjie Liu ◽  
...  

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