✦ LIBER ✦

SCF LCAO MO calculations on ClO4−, HCl and ClF

✍ Scribed by H. Johansen

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 636 KB
Volume: 11
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80386-x

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✦ Synopsis

Ab initio SCF MO calculations with gauss&-type orbit& have been '@formed on the perchlorate ion. The results correlate very well with those obtained from recent photoe~ec~on spectra, and they have been compared to remulti Llomputed u&g the &attered-wave method. The influence of chlorine 3d orbit& in CIOZ has been investigated, ' and calculations on the HCI and CIF systems have been used to discuss the polarization effect of the 3d orbit& in greater de&.

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