ABSORPTION SPECTRA OF NUCLEIC ACID BASES STUDIED BY THE SYMMETRY-ADAPTED-CLUSTER CONFIGURATION-INTERACTION (SAC-CI) METHOD

被引：4

作者：

Miyahara, Tomoo ^{[1
,2
]}

Nakatsuji, Hiroshi ^{[1
,2
]}

机构：

[1] QCRI, Nishikyo Ku, Kyoto 6158245, Japan

[2] Japan Sci & Technol Agcy, CREST, Tokyo, Japan

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 2011年 / 76卷 / 05期

关键词：

SAC-CI method; Nucleobases; Absorption spectroscopy; Excited states; Ab initio calculations; Quantum chemistry; WAVE-FUNCTION; ELECTRONIC-SPECTRA; EXCITED-STATES; BASIS-SETS; EXPANSION; ADENINE; TDDFT;

D O I：

10.1135/cccc2011023

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ground and excited states of five nucleic acid bases (adenine, guanine, cytosine, uracil and thymine) were calculated by employing the SAC/SAC-CI (symmetry adapted cluster/SAC configuration-interaction) method. The absorption spectra with the SAC-CI method were compared with the experimental spectra. The spectra obtained with the SAC-CI method were in good agreement with the experimental spectra in gas phase. Comparisons with the calculations with other methods were made.

引用

页码：537 / 552

页数：16

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