Density functional theory calculations for mercury fulminate

被引：4

作者：

Türker, L

Erkoç, S

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

[2] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 712卷 / 1-3期

关键词：

mercury fulminate; density functional theory; B3LYP functional; explosives; detonators;

D O I：

10.1016/j.theochem.2004.08.048

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 structural and electronic properties of isolated neutral mercury fulminate molecule (C2N2O2Hg) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure, and some thermodynamical values of the molecule considered have been obtained in its ground state. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：139 / 142

页数：4

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