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• W2887962938 startingPage "835" @default.
• W2887962938 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." @default.
• W2887962938 created "2018-08-22" @default.
• W2887962938 creator A5010402298 @default.
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• W2887962938 date "1990-08-10" @default.
• W2887962938 modified "2023-10-14" @default.
• W2887962938 title "<i>Ab initio</i>study of NO₂" @default.
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• W2887962938 doi "https://doi.org/10.1080/00268979000101391" @default.
• W2887962938 hasPublicationYear "1990" @default.
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