Subject: Potential surface of excited polyenes

From: Ilya Logunov <[email-masked]>
Date: Fri, 8 Apr 94 17:06:23 -0500

Dear Netters,
Studing potential surface of polyenes in their first excited state  
using CIS (configuration interaction singles) available within  
Gaussian I made an interesting observation. It appears that in the  
first excited state of polyenes, almost free rotation around both  
single and double bonds can be realized. In connection with this  
observation I have two questions.

(1) Did anybody perform high level ab initio study of the polyenes  
potential surface in their excited state?

(2) Could somebody recommend me quantum chemical program(s) in which  
higher (than CIS) level of CI for the excited states is incorporated?

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Ilya Logunov
Theoretical Biophysics Group
Department of Chemistry and Beckman Institute
University of Illinois at U-C
[email-masked]
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