Prediction of the molecular structure, internal rotational barriers and vibrational frequencies of formamide by nonlocal density functional theory

被引：3

作者：

Axe, FU

Renugopalakrishnan, V

Hagler, AT

机构：

[1] Biosym MSI Inc, San Diego, CA 92121 USA

[2] Harvard Univ, Sch Med, Boston, MA 02115 USA

[3] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 0451, DF, Mexico

来源：

JOURNAL OF CHEMICAL RESEARCH | 1998年 / 01期

关键词：

D O I：

10.1039/a706017c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A state-of-the-art non-local density functional study of formamide is reported and compared with experimental molecular structure, internal rotational barriers and vibrational frequencies.

引用

页码：1 / 1C

页数：7

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