Electronic states of PCl2 and PCl2+

✍ Scribed by Lida Latifzadeh; K. Balasubramanian

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 715 KB
• Volume: 241
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00551-e

✦ Synopsis

Sytroscopic

constants and potential energy curves of several electronic states of PCl, (2 'B,, 2A,(I), 2A1(II), 2A 2, 'Ps, "Pp, B,, "Zp, 4B,, 2B,(II), 2B,(III)) and PCll ('Al, 3B, and 'B,) have been investigated using the complete active space self-consistent field (CASSCF) followed by multi-reference singles and doubles configuration interaction (MRSDCI) methods that included up to 1.2 million configurations. The bond dissociation energies of PC1 and PCl, as well as the adiabatic ionization energy of PCl, are computed. The observed A-X system is reassigned to the A2B2-% 2B, transition.