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Energy separations for the electronic states of PH−2,PH2 and PH+2

✍ Scribed by K. Balasubramanian

Book ID: 103036451
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 651 KB
Volume: 204
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89211-y

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✦ Synopsis

All-electron complete-active space multi-xmfiguration self-consistent field (CASSCF) followed by second-order configuration interaction (SOCI) calculations in conjunction with largeP( 13slOp3d2flg/7s6p3d2flg) andH( iOs5pld/8s5pld) basis setsare made on the electronic states of PH2, PH2 and PH:. We compute the adiabatic electron affinities of PH2 and PH. The 'El,-X 'A,, 'B,-X 'A, energy separations of PH: and the *AI-X 'B, energy separation of PH2 are computed.

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