A correlation-consistent basis set for Fe

被引：0
|
作者：
Alessandra Ricca
Charles W. Bauschlicher Jr
机构：
[1] NASA Ames Research Center,
[2] ELORET Corp.,undefined
[3] Mail Stop 230-3,undefined
[4] Moffett Field,undefined
[5] CA 94035,undefined
[6] USA,undefined
[7] NASA Ames Research Center,undefined
[8] Space Technology Division,undefined
[9] Mail Stop 230-3,undefined
[10] Moffett Field,undefined
[11] CA 94035,undefined
[12] USA,undefined
来源：
Theoretical Chemistry Accounts | 2001年 / 106卷
关键词：
Key words: Basis set – Correlation-consistent – FeCO bond energies;
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摘要：
 A series of correlation-consistent basis sets are developed for Fe. Our best computed 5F–5D separation in the Fe atom is in excellent agreement with experiment. Our best estimate for the FeCO D0 value is in good agreement with experiment. The 5Σ−–3Σ− 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.
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页码：314 / 318
页数：4
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