Electronic states of PCl2 and PCl2
作者： Lida Latifzadeh , K. Balasubramanian
DOI: 10.1016/0009-2614(95)00551-E
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摘要: Abstract Spectroscopic constants and potential energy curves of several electronic states PCl 2 (X B 1 , A (I), (II), Pg, 4 Σ g − (II)), (III)) + ( 3 ) have been investigated using the complete active space self-consistent field (CASSCF) followed by multi-reference singles doubles configuration interaction (MRSDCI) methods that included up to 1.2 million configurations. The bond dissociation energies as well adiabatic ionization are computed. observed A−X system is reassigned −X transition.
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