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Ab initio study of low‐lying electronic states of the PF 2 radical
Author(s) -
Cai Z.L.
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150309
Subject(s) - atomic physics , ab initio , basis set , excitation , chemistry , configuration interaction , wave function , ab initio quantum chemistry methods , molecular electronic transition , electronic structure , physics , computational chemistry , quantum mechanics , excited state , molecule , density functional theory , organic chemistry
The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low‐lying electronic states X 2 B 1 , 2 A 1 , 2 B 2 , and 2 A 2 of the PF 2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the X 2 B 1 state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the 2 A 1 → X 2 B 1 and 2 A 2 → X 2 B 1 transitions, and radiative lifetimes for the 2 A 1 and 2 A 2 states are calculated based on the MRSDCI wave functions. © 1994 by John Wiley & Sons, Inc.