✦ LIBER ✦

The low-lying electronic states of H2CN+: a preliminary ab initio study

✍ Scribed by J.R. Flores; J. Largo-Cabrerizo

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 393 KB
Volume: 137
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80238-5

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✦ Synopsis

Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A' electronic states of HCNH+ are estimated. It appears that >Az and 'B? states are stable towards both isomerization and dissociation. The results of mass spectroscopic experiments involving H,CN+ are discussed.

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