ISSN:
1432-2234
Keywords:
MRSDCI
;
Excitation energy
;
Oscillator strength
;
Radiative lifetime
;
Hyperfine coupling constant
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The equilibrium geometries, excitation energies, force constants and vibrational frequencies for four low-lying electronic statesX 2 A 1,2 B 1,2 B 2 and2 A 2 of the CF 2 + ion have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated excitation energies for these states and vibrational frequencies for the ground state are in good agreement with experimental data via photoelectron spectroscopy of the CF2 radical (carbene). The electronic transition dipole moments, oscillator strengths for the2 B 1 →X 2 A 1 and2 B 2 →X 2 A 1 transitions, radiative lifetimes for the2 B 1 and2 B 2 states and the spin properties for theX 2 A 1 state are calculated based on the MRSDCI wavefunctions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01130821
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