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Molecular orbital studies of S2N2, (SN)2, and (SN)3 using a minimal basis set

✍ Scribed by P.W. Deutsch; L.A. Curtiss

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 517 KB
Volume: 51
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)85369-4

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✦ Synopsis

Minimal basis set LCAO SCF calculations on SzN2, (SN)z, and (SN)3 have been carried out. A number of electronic configurations for each species were investigated. Triplet states of SzNz and <SN)= and a quartet state of (SN)3 were found to be lowest in energy at rhis level of calculation. The S2N2 molcculc is found to have a lower energy than the chain structure form of (SN)z.

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