✦ LIBER ✦

Calculation of molecular electrostatic potentials within the indo framework

✍ Scribed by J.C. Culberson; Michael C. Zerner

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 411 KB
Volume: 122
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)87242-0

No coin nor oath required. For personal study only.

✦ Synopsis

Original auempls 10 calculate elecrrosIatic pmenlials (EPs) from semi-empirical wavcfumxions okn railed IO march either ;:b initio calculations or rcsulrs inferred from experiment. We rs-cxnmine this problem for benzene and cylosine. LWO or rhe molecules which led 10 the demise or EP studies using waverunctions derived rrom model Hamiltonians. The EPs calculated using the INDO/S method. when cnlcukned correclly. are in good agrsemenl wirh those obmined from good-basis-xl ab inilio campulalions. However both may disagree with results oblnined lrom minimum basis se1 swdies or rewl~z "deduced" rrom cnpcrimenls.

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