卟啉过渡金属配合物的量子蒙特卡罗研究

Quantum Monte Carlo study of porphyrin transition metal complexes.

作者信息

Koseki Jun, Maezono Ryo, Tachikawa Masanori, Towler M D, Needs R J

机构信息

Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan.

出版信息

J Chem Phys. 2008 Aug 28;129(8):085103. doi: 10.1063/1.2966003.

DOI:10.1063/1.2966003

PMID:19044853

Abstract

Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, M=Ni,Cu,Zn) are reported. We calculate the binding energies of the transition metal atoms to the porphin molecule. Our DMC results are in reasonable agreement with those obtained from density functional theory calculations using the B3LYP hybrid exchange-correlation functional. Our study shows that such calculations are feasible with the DMC method.

摘要

报道了对过渡金属（M）卟啉配合物（MPo，M = Ni、Cu、Zn）的扩散量子蒙特卡罗（DMC）计算。我们计算了过渡金属原子与卟吩分子的结合能。我们的DMC结果与使用B3LYP杂化交换关联泛函从密度泛函理论计算中获得的结果合理吻合。我们的研究表明，用DMC方法进行此类计算是可行的。