✦ LIBER ✦

On the quantum theory of valence and bonding from the ab intio standpoint

✍ Scribed by Mario A. Natiello; Jorge A. Medrano

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 191 KB
Volume: 105
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85645-6

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✦ Synopsis

Ab initio calculation of valence, degree of bonding and arusotropy were

Armstrong et aL Some numenal results are given for selected molecules performed according to the detinitlons by

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An opcr-ltor oi\_&n~ic ci~rge is introduced. the expectation values of which are blullikn's gross atomic populations on rhc indh idu.d atom\ Suitable definitions of the bond order (multiplicit)') inde\ zmd of the vslence number of an atom in 3 moksule XC .&o proposed for ths SCF LCAO MO method. (The