The atomization energy of Mg4

被引：23

作者：

Bauschlicher, CW ^{[1
]}

Partridge, H ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 300卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(98)01381-5

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 atomization energy of Mg-4 is determined using the MP2 and CCSD(T) levels of theory. Basis set incompleteness, basis set extrapolation, and core-valence effects are discussed. Our best atomization energy, including the zero-point energy and scalar relativistic effects, is 24.6 +/- 1.6 kcal/mol. Our computed and extrapolated values are compared with previous results, where it is observed that our extrapolated MP2 value is in good agreement with the MP2-R12 value. The CCSD(T) and MP2 core effects are found to have the opposite signs. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：364 / 368

页数：5

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