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The electronic absorption spectra of ClOCl and ClClO. An ab initio EOM-CCSD(T) investigation

✍ Scribed by Janet E. Del Bene; John D. Watts; Rodney J. Bartlett

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
368 KB
Volume
246
Category
Article
ISSN
0009-2614

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✦ Synopsis

Equation-of-motion coupled cluster calculations with singles and doubles (EOM-CCSD) and with noniterative inclusion of triples (EOM-CCSD(T)) have been carried out with the POLl basis set to investigate the excited states of CI-O-CI and CI-CI-O. Both isomers have five excited states with excitation energies at wavelengths longer than 200 rim. These states are valence excited states which arise from transitions which remove electron density from the ~ system and place it into ~r, or from electron excitation within the ~r framework. The results of these calculations are used to assign the bands in the recently reported experimental spectra of these molecules.

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