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基于显式相关波函数的碳等电子系列低激发多重态的单体和两体密度

One- and two-body densities of carbon isoelectronic series in their low-lying multiplet states from explicitly correlated wave functions.

作者信息

Gálvez F J, Buendía E, Sarsa A

机构信息

Departamento de Física Moderna, Facultad de Ciencias, Universidad de Granada, E-18071 Granada, Spain.

出版信息

J Chem Phys. 2006 Jan 28;124(4):044319. doi: 10.1063/1.2150822.

DOI:10.1063/1.2150822
PMID:16460174
Abstract

The (3)P ground state and both the (1)D and (1)S excited states arising from the low-lying 1s(2)2s(2)2p(2) configuration of the carbon isoelectronic series are studied starting from explicitly correlated multiconfigurational wave functions. One- and two-body densities in position space have been calculated and different one- and two-body expectation values have been obtained. The effects of electronic correlations have been systematically studied. All the calculations have been done by means of variational Monte Carlo.

摘要

从显式相关的多组态波函数出发，研究了碳等电子系列的低激发态1s(2)2s(2)2p(2)构型产生的(3)P基态以及(1)D和(1)S激发态。计算了位置空间中的一体和二体密度，并得到了不同的一体和二体期望值。系统地研究了电子关联效应。所有计算均通过变分蒙特卡罗方法完成。

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