ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio electronic structure calculations are reported for low-lying electronic states, 1A1, 1A2, 3A2, 1B1, 3B1, 1B2, and 3B2 of the FNO2 molecule. Geometric parameters for the ground state 1A1 are predicted by MRSDCI calculations with a double-zeta plus polarization basis set. The vertical excitation energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium conformation. The oscillator strengths and radiative lifetimes for some electronic states are calculated based on the MRSDCI wave functions. © 1993 John Wiley & Sons, Inc.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560450108
Permalink
