Calculation of the enthalpies of formation for transition metal complexes

被引：42

作者：

Cundari, TR ^{[1
]}

Leza, HAR ^{[1
]}

Grimes, T ^{[1
]}

Steyl, G ^{[1
]}

Waters, A ^{[1
]}

Wilson, AK ^{[1
]}

机构：

[1] Univ N Texas, Dept Chem, CRUNTCh, Denton, TX 76203 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 401卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.11.021

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：

It is found that the Los Alamos (LANL) effective core potential scheme outperforms the Stevens effective core potentials (CEP-31G) for the calculation of gas-phase enthalpies of formation. Inspection of the results indicates that a major source of error is due to the use of effective core potentials for light main group elements (i.e., Z < 10) in the standard CEP-31G implementation. Hence, it is recommended that in modeling the thermochemistry of transition metal complexes that all-electron basis sets be used for the light main group elements when the most accurate energetics are required. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：58 / 61

页数：4

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