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The ground state of the CN+ ion: a multi-reference Ci study

✍ Scribed by Pablo J. Bruna; Sigrid D. Peyerimhoff; Robert J. Buenker

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
642 KB
Volume
72
Category
Article
ISSN
0009-2614

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✦ Synopsis

An ektenslve configuration-mteractron study employmg an A0 basis mcludmg f polarization Functions IS undertaken for the ' r' and 311 states of the Cbii Ion at then respetive equihbrtum geomeules The unportance of a m&t-reference set for configuratton generatlon IS thereby cxemphfied in detd; all calculations m whrch the reference configuratlons contribute more than 90% to the fiil CI vectors (and sundar amounts to both states) place the IS+ state louer than 'll by AEe = 0.10-O 10 eV at all stsgcs. I e. for a selected (large) subset, after extrapolation to the entue h ΒΆRD CI space of up to 176000 contigurattons. and also at the estimated full Cl level of treatment.

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