Simple Estimation of Electron Correlation Energies for Alkai Metal Diflouride Molecules

Shuping Zhuo; Jichong Wei; Jichong Wei

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Simple Estimation of Electron Correlation Energies for Alkai Metal Diflouride Molecules

机译：碱金属氟化物分子电子相关能的简单估计

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The transferable properties of pair correlation energies of the F_2 component are investigated in the alkai metal difluoride molecules MF_2 (M = Li, Na, K). The F_2~- correlation energy contributions in MF_2 molecules are discussed and compared with the sum of pair correlation energies of the F_2 molecule and F_2~- anion. A simple method is proposed to estimate the correlation energy for ionic crystal compounds. This method can be used for the prediction and estimation of the correlation energy for large ionic molecules requiring much less computation work.

机译：在碱金属二氟化物分子MF_2（M = Li，Na，K）中研究了F_2组分对相关能量的可转移性质。讨论了MF_2分子中F_2〜-相关能量的贡献，并将其与F_2分子和F_2〜-阴离子的对相关能量之和进行了比较。提出了一种简单的方法来估计离子晶体化合物的相关能。该方法可用于预测和估计需要更少计算工作的大型离子分子的相关能。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第21期|共5页
作者
Shuping Zhuo; Jichong Wei; Jichong Wei;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Simple Estimation of Electron Correlation Energies for Alkai Metal Diflouride Molecules [J] . Shuping Zhuo, Jichong Wei, Jichong Wei The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第21期

机译：碱金属氟化物分子电子相关能的简单估计
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Simple Estimation of Electron Correlation Energies for Alkai Metal Diflouride Molecules

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