Structure and chemical bonding of (XN)4R4 cubic clusters

被引：0

作者：

Wu, HS ^{[1
]}

Xu, XH ^{[1
]}

Zhang, CJ ^{[1
]}

Zhang, FQ ^{[1
]}

机构：

[1] Shanxi Normal Univ, Dept Chem, Linfen 041004, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2002年 / 18卷 / 02期

关键词：

(XN)(4)R-4 cubic clusters; density function theory (DFT) method; structure; chemical bond;

D O I：

10.3866/PKU.WHXB20020207

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：

Using density function theory (DFT), the geometries, electron structure, vibration frequency and enthalpy variation of the chemical reaction of (XN)(4)R-4 (X = C, Si, Ge; R = H, CH3, NH2, OH) and its precursor compound (RXNR)(2) have been calculated at B3LYP/6-311G* level. The results show that (RCN)(4) is more stable than (CNR)(4). E-ZP is the smallest when R = H and the largest as R = CH3, and decreases generally as R is C, N and O.

引用

页码：127 / 130

页数：4

共 16 条

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