Subject: questions

From: " Jingzhong Guo" <[email-masked]>
Date: Tue, 18 Mar 1997 05:21:41 -0800 (PST)

Hello CCL:

      Recently, we are interested in the reactions of some diatomic species
such as NH, NF, PH, PF, etc. For these species with pi-2 confuguration, the
ground state is 'X triplet-SIGMA',  the lowest singlet state is 'a
singlet-DELTA'.  When computing the singlet state using Gaussian92 program
directly, it seems that the state we obtained is the second singlet state ('b
singlet-SIGMA'). I would like to know  the calculating method to obtain the
geometries and energies of these species in the lowest singlet state ('a
singlet-DELTA'). Can I use Gaussian-2 theory to deal with these singlet states?
What is input for such a calculatin?

Dr. Jingzhong GUO
Department of Chemistry
Shandong University
Jinan 250100
P. R. China
Email: [email-masked]       or     [email-masked]

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