Ab initio MO and SD-CI study of (carbon dioxide)bis(phosphine)nickel. Electron correlation effects on geometry, binding energy, and electronic structure

1990 ◽  
Vol 29 (17) ◽  
pp. 3110-3116 ◽  
Author(s):  
Shigeyoshi Sakaki ◽  
Nobuaki Koga ◽  
Keiji Morokuma
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Binding Energy ◽  
Ab Initio ◽  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects ◽  
Ab Initio Mo

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

Electronic structure and enhanced reactivity of carbon dioxide coordinated with a rhodium(I) complex. An ab initio MO study

1989 ◽  
Vol 28 (1) ◽  
pp. 103-109 ◽  
Author(s):  
Shigeyoshi Sakaki ◽  
Tetsuro Aizawa ◽  
Nobuaki Koga ◽  
Keiji Morokuma ◽  
Katsutoshi Ohkubo
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Mo
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