The electron-pair density distribution of the 1,3Πu excited states of H2

被引：5

作者：

Mercero, J. M. ^{[1
,2
,3
]}

Rodriguez-Mayorga, M. ^{[1
,2
,4
]}

Matito, E. ^{[1
,2
,5
]}

Lopez, X. ^{[1
,2
]}

Ugalde, J. M. ^{[1
,2
]}

机构：

[1] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain

[2] DIPC, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain

[3] Euskal Herriko Unibertsitatea UPV EHU, IZO SGI SGIker Kimika Fak, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain

[4] Univ Girona, IQCC, Dept Quim, Girona, Catalunya, Spain

[5] IKERBASQUE Basque Fdn Sci, Bilbao 48011, Euskadi, Spain

来源：

CANADIAN JOURNAL OF CHEMISTRY | 2016年 / 94卷 / 12期

关键词：

electron correlation; excited states; electron-pair density; intracular density; Hund's rule; GROUND-STATE; COULOMB HOLE; INTRACULE; SPECTRA;

D O I：

10.1139/cjc-2016-0203

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The non-monotonic behavior of the electron repulsion energy and the inter-electronic distance, as a function of the internuclear separation, in the (3)Pi(u) excited state of the hydrogen molecule has been assessed by explicit calculation and analysis of the electron-pair density distribution functions from high level ab initio full configuration interaction wave functions, for both the (3)Pi(u) and the (1)Pi(u) states. Additionally, Hund's rule as applied to these two states has been accounted for in terms of simple electronic shielding effects induced by wave function antisymmetrization.

引用

页码：998 / 1001

页数：4

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