Electronic structure of NH+: An ab initio study

We report ab initio self‐consistent field MRSD‐CI electronic structure calculations of the NH+ cation. A basis set of DZ + POL quality augmented with Rydberg and bond functions was employed together with an extensive treatment of electron correlation. More than 50 electronic states of NH+ are report...

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Bibliographic Details
Published in:International journal of quantum chemistry 2005, Vol.101 (4), p.396-410
Main Authors: Amero, José M., Vázquez, Gabriel J.
Format: Article
Language:English
Subjects:
ab initio
astrophysics
electronic structure
NH
spectroscopy
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Summary:We report ab initio self‐consistent field MRSD‐CI electronic structure calculations of the NH+ cation. A basis set of DZ + POL quality augmented with Rydberg and bond functions was employed together with an extensive treatment of electron correlation. More than 50 electronic states of NH+ are reported, including doublets, quartets, and sextets. Leading configurations, vertical ionization energies of NH, vertical excitation energies of NH+, and potential energy curves are reported. Spectroscopic properties calculated for the known bound electronic states of NH+ are found in good agreement with experiment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20377