A SIMULTANEOUS STUDY OF PHOTOELECTRON-SPECTRA, UV SPECTRA AND ELECTRON-AFFINITIES OF ADENINE AND GUANINE WITH THE SEMIEMPIRICAL HAM/3 METHOD

被引：6

作者：

TAKAHATA, Y

机构：

[1] Instituto de Química, Universidade Estadual de Campinas, 13083-970 Campinas, São Paulo

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 335卷

关键词：

D O I：

10.1016/0166-1280(94)04004-C

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：

Ionization energies, excitation energies and electron affinities (EAs) of the title molecules were calculated with HAM/3. The photoelectron spectra (PES) and UV spectra of the molecules were interpreted with the aid of the calculated ionization and excitation energies respectively. The accuracy of the calculated EAs was estimated on the basis of the information obtained from the PES and UV spectra. It can be shown that the calculations give reasonable agreement between theory and experiment in all three cases.

引用

页码：229 / 242

页数：14

共 35 条

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