✦ LIBER ✦

HF-HCl: stationary points on the scf energy hypersurface and thermodynamics of formation

✍ Scribed by P. Hobza; M.M. Szczȩśniak; Z. Latajka

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 362 KB
Volume: 74
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)85151-7

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✦ Synopsis

Three statronary points on the SCF 4-31G energy hypersurface of HF-HCI were e\arnined. Two of them are real rnuurna mrrespondmg to HF HCl and HCI HF quasthnear structures. The thud one, a cychc structure, 1s a saddle pomt. The role of the basts-set superposttron error and of drspersron energy 1s dtscussed for all stationary pomts. The process leadmg to the forrnatton of the stable roomer HF HCI 1s entropy controlled.

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