A correlation-consistent basis set for Fe

被引：30

作者：

Ricca, A

Bauschlicher, CW

机构：

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

[2] NASA, Ames Res Ctr, Space Technol Div, Moffett Field, CA 94035 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2001年 / 106卷 / 04期

关键词：

basis set; correlation-consistent; FeCO bond energies;

D O I：

10.1007/s002140100279

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：

A series of correlation-consistent basis sets are developed for Fe. Our best computed F-5-D-5 separation in the Fe atom is in excellent agreement with experiment. Our best estimate for the FeCO D-0 value is in good agreement with experiment. The 5 Sigma (-)-3 Sigma (-) separation in FeCO has an error of 3.6 kcal/mol; while the origin of this error is not clear, it is probably not due to the basis set.

引用

页码：314 / 318

页数：5

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