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Ab initio study of low-lying electronic states of the PF2 radical

✍ Scribed by Z.-L. Cai

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 415 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540150309

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✦ Synopsis

The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 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 X2B1 state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the 2Al -+ X2B, and 2A2 + X2B1 transitions, and radiative lifetimes for the 2Al and 2A2 states are calculated based on the MRSDCI wave functions.

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