Pseudopotential ab initio study on halogenated methanes Ⅱ.the bonding and the ionization potential of CH~2X~2(X=F.Cl.Br.I)

Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (3): 223-226. Previous Articles Next Articles

Original Articles

卤代甲烷的赝势从头算研究Ⅱ.二卤代甲烷的化学键和电离势

耿志远;王永成;韦统师

西北师范学院化学系

发布日期:1995-03-15

Pseudopotential ab initio study on halogenated methanes Ⅱ.the bonding and the ionization potential of CH~2X~2(X=F.Cl.Br.I)

GENG ZHIYUAN;WANG YONGCHENG;WEI TONGSHI

Published:1995-03-15

Abstract

The electronic structures and the ionization potential of CH2X2 (X = F, Cl, Br, iodo) were calculated using relativistic effective core potentials (ECPs) ab initio method. The characteristics of bonding were discussed and the photoelectron spectra of CH2X2 were reassigned

Key words: DICHLOROMETHANE, CHEMICAL BONDS, ELECTRONIC STRUCTURE, AB INITIO CALCULATION, PHOTOELECTRON SPECTROSCOPY, IONIZATION POTENTIAL, DIFLUOROMETHANE, DIBROMOMETHANE (= METHYLENE BROMIDE), DIIODOMETHANE (=METHYLENE IODIDE)

CLC Number:

O641

Cite this article

GENG ZHIYUAN;WANG YONGCHENG;WEI TONGSHI. Pseudopotential ab initio study on halogenated methanes Ⅱ.the bonding and the ionization potential of CH~2X~2(X=F.Cl.Br.I)[J]. Acta Chimica Sinica, 1995, 53(3): 223-226.

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卤代甲烷的赝势从头算研究Ⅱ.二卤代甲烷的化学键和电离势

Pseudopotential ab initio study on halogenated methanes Ⅱ.the bonding and the ionization potential of CH~2X~2(X=F.Cl.Br.I)

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