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 10 × 10 6 configurations improve upon the results of de Vivie and Peyerimhoff [ J....

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Bibliographic Details
Published in:The Journal of chemical physics 2006-09, Vol.125 (10), p.104311-104311-7
Main Authors: Shi, Huancong, East, Allan L. L.
Format: Article
Language:English
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Summary: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 10 × 10 6 configurations improve upon the results of de Vivie and Peyerimhoff [ J. Chem. Phys. 89 , 3028 ( 1988 ) ], who obtained excellent results from expansions of 16000 configurations in 1988. We present results for the adiabatic properties r e , B e , T e , and ω e , demonstrating standard errors of 0.012 Å , 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2336214