A theoretical study of structure and stability of various Ge2Hm- (m=0-5) ions

被引：6

作者：

Antoniotti, P ^{[1
]}

Operti, L ^{[1
]}

Rabezzana, R ^{[1
]}

Vaglio, GA ^{[1
]}

机构：

[1] Univ Turin, Dipartimento Chim Gen & Organ Applicata, I-10125 Turin, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 663卷 / 1-3期

关键词：

Ge2Hm-; density functional theory; germanium;

D O I：

10.1016/j.theochem.2002.10.001

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：

Results of theoretical investigation are reported for negative ion clusters formed from GeH4 in gas phase mass spectrometric experiments under chemical ionization conditions. Ab initio quantum chemical calculations have been performed on Ge2Hm- (m = 0 - 5) anions. The geometrical structure and relative stability of isomeric anions have been investigated at the DFT level of calculation with a triple-zeta basis sets. Single point calculations at the CCSD(T) level were performed with a 6-311 + G(3df,2p) basis set, to better evaluate the relative stability of the investigated species. Heats of formation of the anions have also been determined with the G2 method. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：1 / 7

页数：7

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