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Electronic states of PF2 and PF+2

✍ Scribed by Lida Latifzadeh; K. Balasubramanian

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 716 KB
Volume: 228
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00967-8

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✦ Synopsis

The ground and excited electronic states of PF, and PF,+ have been investigated using the complete active space self-consistent field (CASSCF) followed by multi-reference singles and doubles configuration interaction (MRSDCI) methods that include up to 1.2 million configurations. These states include X 'B,, 4Az, *A, (I), *A, (II), *A*, *B*(I), *B2(II), 4B1, *B, (II) for PF, and 'A,, 'Bi, 'Bi for PF,+ . Both all-electron computations employing large basis sets and relativistic effective core potentials using valence basis sets were carried out. The spectroscopic properties were determined for the bound states. The dissociation energy of PF-F is obtained using the full second-order configuration interaction (SOCI) and CASSCF/MRSDCI methods.

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