An AB initio SCF MO CI study of the n → π* transition of methylenimine

✍ Scribed by Kazuo Kitaura; Yoshihiro Osamura; Kichisuke Nishimoto

• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 443 KB
• Volume: 55
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)84031-7

✦ Synopsis

The electron mrrefation energies of both the ground and n -+ n* excited states ofrne~y~e~~~e (CHaNH) are investi-@ted by means of ab initio SCF hf0 CI calculations. The n-r ZT* sir&et and triptet state energies of methylenimine are obtained througb 3461-dimensional CL including the singly, doubly and triply excited configurations. The cscitation energy from the ground state to the t (n+ s*) state nearly coincides with that obtained in the framwork of the singly excited con-Sguration interaction (SECL) procedure. This result suggests that there is good cancellation of the correlation ener,g between ihe ground and the excited singlet sates, proving the usefulness of the SEC1 method for the excitation energies-