Ab initiostudy of NO2
- 10 August 1990
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 70 (5) , 835-848
- https://doi.org/10.1080/00268979000101391
Abstract
We report ab initio MRD-CI calculations for the two lowest 2A′ states ([Xtilde]2A1 and à 2B2) of the NO2 molecule. A diabatic representation has been obtained by transforming the adiabatic CI wavefunctions in such a way that the resulting states have equal diagonal terms for the dipole moments perpendicular to the bisector of the bond angle. The method is tested for three different cross-sections of the potential-energy surfaces and is found to yield the desired small and constant coupling elements in the diabatic basis, even in the region of the conical intersection itself.Keywords
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