期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 37, 页码 10081-10088出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp904241v
关键词
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资金
- NIH [GM066859, GM044974]
- NRSA [F32GM079968]
Heats of formation were calculated using coupled-cluster methods for a series of zinc complexes. The calculated values were evaluated against previously conducted computational studies using density functional methods as well as experimental values. Heats of formation for nine neutral ZnXn complexes [X = -Zn. -H, -O, -F-2, -S, -Cl, -Cl-2, -CH3, (-CH3)(2)] were determined at the CCSD and CCSD(T) levels using the 6-31G** and TZVP basis sets as well as the LANL2DZ-6-31G** (LACVP**) and LANL2DZ-TZVP hybrid basis sets. The CCSD(T)/6-31G** level of theory was found to predict the heat of formation for the nonalkyl Zn complexes most accurately. The alkyl Zn species were problematic in that none of the methods that were tested accurately predicted the heat of formation for these complexes. In instances where experimental geometric parameters were available, these were most accurately predicted by the CCSD/6-31G** level of theory; going to CCSD(T) did not improve agreement with the experimental values. Coupled-cluster methods (lid not offer a systemic improvement over DFT calculations for a given functional/basis set combination. With the exceptions of ZnH and ZnF2, there are multiple density functionals that outperform coupled-cluster calculations with the 6-31G** basis set.
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