Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion

被引：18

作者：

Milián, B ^{[1
]}

Pou-Amérigo, R ^{[1
]}

Merchán, M ^{[1
]}

Ortí, E ^{[1
]}

机构：

[1] Univ Valencia, Inst Ciencia Mol, Dept Quim Fis, Burjassot 46100, Valencia, Spain

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 03期

关键词：

ab initio calculations; electronic structure; excited states; organocyanide compounds; radical ions;

D O I：

10.1002/cphc.200400464

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 low-lying electronic states of tetracyanoethylene (TCNE) and its radical anion were studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The results obtained yield a full interpretation of the electronic absorption spectra, explain the spectral changes undergone upon reduction, give support to the occurrence of a bound excited state for the anionic species, and provide valuable information for the rationalization of the experimental data obtained with electron transmission spectroscopy.

引用

页码：503 / 510

页数：8

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