SEMIEMPIRICAL CALCULATIONS OF SINGLET-TRIPLET AND TRIPLET-TRIPLET TRANSITIONS

被引：16

作者：

PANCIR, J

ZAHRADNI.R

机构：

[1] Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague

来源：

THEORETICA CHIMICA ACTA | 1969年 / 14卷 / 05期

关键词：

D O I：

10.1007/BF00528243

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Semiempirical calculations of the PPP-type with optimum values of parameters (γμμ=8.2 eV, βc=-2.5 eV) reproduce fairly well the singlet-triplet (S-T) and triplet-triplet (T-T) excitation energies and oscillator strengths with conjugated hydrocarbons of various structural types. The usefulness of this parametrization is shown with anthracene. Moreover, the applicability of the Hückel's N→V1 energies for estimates of the S-T transitions is mentioned. © 1969 Springer-Verlag.

引用

页码：426 / &

共 12 条

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