Heats of formation for Fe(CO)n (n=1-4)

被引：17

作者：

Ricca, A ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 350卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)01308-2

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 dissociation energies of Fe(CO)(n) (n = 2-4) are computed using correlation consistent basis sets and the CCSD(T) approach. The dissociation energies are extrapolated to the CBS limit and are corrected for core-valence (CV), scalar relativistic, spin-orbit, zero-point, and thermal effects. Our iron carbonyl bond strengths agree with experiment within the respective error bars. We use our dissociations energies at 298 K to obtain the heats of formation of Fe(CO)(n) (n = 1-4). (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：313 / 317

页数：5

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