Improved results for the excited states of nitric oxide, including the B/C avoided crossing.
The potential energy surfaces of ten electronic states of nitric oxide (NO) have been reexamined computationally, with state energies calculated using ab initio multireference methods. Our wave function expansions of 10x10(6) configurations improve upon the results of de Vivie and Peyerimhoff [J. Chem. Phys. 89, 3028 (1988)], who obtained excellent results from expansions of 16 000 configurations in 1988. We present results for the adiabatic properties r(e), B(e), T(e), and omega(e), demonstrating standard errors of 0.012 A, 0.026 cm(-1), 620 cm(-1), and 41 cm(-1), respectively. Vertical excitation energies and oscillator strengths are also presented, as are potential energy surface curves, with special attention to the B/C avoided crossing. The technical issue of state-averaging effects is also discussed.
Shi
Huancong
H
Department of Chemistry and Biochemistry, University of Regina, Regina, Saskatchewan S4S 0A2, Canada.
East
Allan L L
AL