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• W2013025935 abstract "A theoretical analysis of the fine structure of the lowest vibronic transitions of NH+ is performed by means of ab initio evaluation of all required spin−orbit and spin−spin interactions. The vibronic band system of this molecule is particularly complicated due to the presence of a high-spin electronic state, a4Σ-, nearly degenerate to the ground X2Π level. A procedure recently described for the efficient evaluation of spin−orbit two-electron integrals in Cartesian coordinates is extended to spin−spin interactions. The spin−spin dipolar and contact couplings are then evaluated by means of multireference configuration interaction (MRCI) techniques. All required effective spin−orbit and spin−spin matrix elements are evaluated using for the orbital description a complete active valence space self-consistent-field (CASSCF) treatment. The matrix elements have been found sufficiently accurate, and all computed spin−rovibronic transition energies are reproduced within ±2 cm-1. Our procedure and techniques are believed to be useful for theoretical analyses of high-resolution spectral data of open shell molecules." @default.
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• W2013025935 date "1996-01-01" @default.
• W2013025935 modified "2023-10-16" @default.
• W2013025935 title "Fine Structure of the Lowest Vibronic Transitions of NH⁺" @default.
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• W2013025935 doi "https://doi.org/10.1021/jp952823u" @default.
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