An extended semi-empirical molecular orbital study of the pi pi excited states of nucleic acid bases.
An extended semi-empirical molecular orbital study of the pi pi excited states of nucleic acid bases.
复制标题
核酸碱基 pi pi 激发态的扩展半经验分子轨道研究。
DOI：
10.1111/j.1751-1097.1986.tb04670.x
复制
发表时间：
1986
影响因子：
3.3
通讯作者：
Callis,PR
中科院分区：
文献类型：
--
作者：
Callis,PR
Spectroscopic CNDO/S and INDO/S calculations of the * spectra of the nucleic acid bases uracil, cytosine, adenine and guanine were performed. Oscillator strengths, polarizations and transition densities are displayed for transitions to 140 nm using several parameter sets and demonstrating the effect of doubly excited configurations. Inclusion of near‐neighbor off‐diagonal transition density elements greatly assists in making state correlations and assignments. Interesting effects regarding electron repulsion parameterization are noted. The results are compared with recently reported experimental results and several serious points of disagreement are noted.
