EVALUATION OF SCALED QUANTUM-MECHANICAL METHODS OF INTERPRETATION OF SOLID-STATE NUCLEIC-ACID BASES VIBRATIONAL-SPECTRA

被引：4

作者：

FLORIAN, J

机构：

[1] Institute of Physics, Charles University, Ke Karlovu 5

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 294卷

关键词：

D O I：

10.1016/0022-2860(93)80306-G

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：

The performance of the scaled ab initio STO-3G and MINI-1 and scaled semiempirical PM3 and AM1 methods is discussed with respect to the interpretation of vibrational spectra of crystalline samples and aqueous solutions of nucleic acids (NA) bases. A general and transferable set of STO-3G scale factors of derivatives of NA bases is presented.

引用

页码：25 / 28

页数：4

共 11 条

[1]

[Anonymous], 1955, MOL VIBRATIONS

[2] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].