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Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states

✍ Scribed by P. Matzke; O. Chacon; E. Sanhueza; M. Trsic

Publisher: John Wiley and Sons
Year: 1972
Tongue: English
Weight: 273 KB
Volume: 6
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560060303

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✦ Synopsis

Abstract

Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and SCF‐LCAO‐MO are used alternatively as a basis. The Möller–Plesset–SCF–LCAO–MO calculation appears well related to experimental values.

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Electric π dipole polarizabilities in the ground and first excited singlet states of N-retinylidene derivatives

✍ Ll. Espinoza; M. Trsic; E. Sanhueza 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 189 KB

Ground and first escited singlet state electric rr dipolc pohrimbilitics for a set of 13 N-retinylidene derivatives arc reported. The cnlculntions arc made by means of second order perturbation theory with Hkckcl state functions as a basis.