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Ab initio study of the electronic spectrum of the PO2 radical

✍ Scribed by Z.-L. Cai; Gerhard Hirsch; Robert J. Buenker

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
479 KB
Volume
255
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio electronic structure calculations are reported for 18 electronic states of the PO 2 radical. Geometric parameters for the X 2A x ground state are calculated at the MRD-CI level with a triple-zeta basis set plus two polarization d functions, as well as Rydberg functions. The vertical excitation energies, oscillator strengths and radiative lifetimes for these states are determined at the ground state equilibrium conformation. The equilibrium geometries and adiabatic excitation energies for the three lowest-lying electronic excited states 1 2 BE , 1 2A 2 and 1 2B x (21-1 u), force constants and vibrational frequencies for the X 2A I ground state and these three excited states are also calculated, and are found to be in good agreement with experimental data.

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