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SCF CI calculations on HCN excited states

✍ Scribed by G.J. Vazquez; J.F. Gouyet

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
395 KB
Volume
57
Category
Article
ISSN
0009-2614

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✦ Synopsis

SCF CI bendi-g curxes for the ground and first four low lying singlet excited states of HCN were calculated using the e.xperimental equiliirium distances_ No other r A" state appears close to 1 r A". We agree with former theoretical studies suggesting that one of the fmt two low lying excited states is of' A' symmetry; however we fmd them in reversed order. Both observed x and g systems probably arise from the same 1 'A" electronic state. Our calculated 3 'A state is in fairly good agreement with the e_?iperimental ??"A' system. Some comments on -the E system are added.

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