Stability and bonding of disilyne and its isomers: A generalized valence bond-effective potential study

1982 ◽  
Vol 21 (3) ◽  
pp. 565-579 ◽  
Author(s):  
Lawrence C. Snyder ◽  
Zelda R. Wasserman ◽  
Jules W. Moskowitz
Keyword(s):  
Effective Potential ◽  
Valence Bond ◽  
Generalized Valence Bond ◽  
Potential Study

scholarly journals Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

2020 ◽  
Vol 139 (9) ◽  
Author(s):  
Á. Margócsy ◽  
Á. Szabados
Keyword(s):  
Wave Function ◽  
Asymptotic Behaviour ◽  
Noble Gas ◽  
Valence Bond ◽  
Coupled Cluster ◽  
Leading Order ◽  
Dispersion Interactions ◽  
Dispersion Energy ◽  
Generalized Valence Bond ◽  
Noble Gas Dimers

Abstract The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.

Sign in / Sign up

Export Citation Format

Share Document