Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers

2007 ◽  
Vol 127 (16) ◽  
pp. 164110 ◽  
Author(s):  
Piotr A. Pieniazek ◽  
Stephen A. Arnstein ◽  
Stephen E. Bradforth ◽  
Anna I. Krylov ◽  
C. David Sherrill
Keyword(s):  
Charge Transfer ◽  
Configuration Interaction ◽  
Cluster Model ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Full Configuration Interaction ◽  
Ionized Systems

Anisotropic charge-transfer effects in the asymmetric Fe(CN)5NO octahedron of sodium nitroprusside: a soft X-ray absorption spectroscopy study

2014 ◽  
Vol 16 (15) ◽  
pp. 7031-7036 ◽  
Author(s):  
Yu̅suke Nanba ◽  
Daisuke Asakura ◽  
Masashi Okubo ◽  
Haoshen Zhou ◽  
Kenta Amemiya ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Sodium Nitroprusside ◽  
Absorption Spectroscopy ◽  
Configuration Interaction ◽  
Cluster Model ◽  
Spectroscopy Study ◽  
Transfer Effects ◽  
X Ray ◽  
X Ray Absorption

The electronic structure of Na2[Fe(CN)5NO]·2H2O (sodium nitroprusside: SNP) was investigated by using soft X-ray absorption (XA) spectroscopy and a configuration-interaction full-multiplet calculation for the [Fe(CN)5NO]2−cluster model.

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