✦ LIBER ✦

Effective atomic charge distribution in molecules from multiple scattering calculations

✍ Scribed by Andoni Garritz; Alberto Vela

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 394 KB
Volume: 73
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)85208-0

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✦ Synopsis

From a supposttlon of a decay of cffcctive atomic eIectron densltles m a molecule, exprcsslons for sphttmg outer and mtcrstltlal chrgcs (from a multrplc-scnttcrmg nlculatlon) among the dlffercnt atoms arc prcscnted. mcludmg results for some simple molecules * Note that formula (3) 1s sbghtly Merent from that mentioned in ref. [6]. whxh does not vanish for a muffin-tm parhtionmg, as it should

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The multiple collision (MC) effect in molecule-swface collisions is analyzed using a previously developed two-dimensional quantum hard ellipsoid model. The influence of the MC effecr on the rotatior.al transition probability distribution is studied. The major role of closed channels in the descripti