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Theoretical study of the electronically excited states of the HNSi molecule

✍ Scribed by Roderich Preuss; Robert J. Buenker; Sigrid D. Peyerimhoff

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 405 KB
Volume: 62
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80404-2

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✦ Synopsis

Bending and Si-N stretching potential curxes are calculated for a series of ground and excited states of HSiN and HNSi using the MRD CI method. The less stable HSiN isomer is found to have several very lo\-lying (r, a*) states, whereas HNSi is predicted to hale its lo\est sinSlet-sin&% vertical transitions in the 5.0-5.5 eV reo_ion. Bent equthbrium geometries are Benerallq indicated for the (rr, n*) states but linear structures are found to be optimal for the Sround and most (a, a*) species.

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