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MO-SCF calculations on protonated butatriene and 1,2,3-pentatriene

โœ Scribed by D. Mirejovsky; W. Drenth; F. B. van Duijneveldt


Book ID
104588135
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
433 KB
Volume
98
Category
Article
ISSN
0165-0513

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Semi-cmpiriwl SCF calculntions fCNDO/7-) of the trigonnl-bipyramidal molecule ClOzF3 proved the Czv cont$,uration to hnvc the highest strtbilizntion, in accord wiih empirical rules, and with an interpretation of the IR sFecrntm of :1 wry recent first preparation of th!; compound. 1. lritroduction Qu

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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