scholarly journals Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study

2002 ◽  
Vol 117 (5) ◽  
pp. 2045-2052 ◽  
Author(s):  
Yasushi Honda ◽  
Masahiko Hada ◽  
Masahiro Ehara ◽  
Hiroshi Nakatsuji
Keyword(s):  
Configuration Interaction ◽  
Theoretical Study ◽  
Cluster Configuration

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

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