Electronic Structures and Spectra of the Bases and Base Pairs of Nucleic Acids

作     者：WANG Zhi-zhong and BAI Ya-wen (Institute of Theoretical Chemistry, Jilin University, Changchun, 130023) 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：1992年第8卷第2期

页      面：89-95页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：Bases and base pairs of nucleic acid Electronic structures and spectra,INDO/S 

摘      要：The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs.