On the contribution of orbital relaxation to ESCA chemical shifts

被引：19

作者：

Hillier, I. H. ^{[1
]}

Saunders, V. R. ^{[1
]}

Wood, M. H. ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 03期

关键词：

D O I：

10.1016/0009-2614(70)80172-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The contribution of relaxation of the valence orbitals on ionization of a core electron to the core-level chemical shifts is discussed by ab initio configuration interaction calculations.

引用

页码：323 / 324

页数：2

共 5 条

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[2] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].

CLEMENTI, E .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&

[3] COMPARISON OF CORE-LEVEL BINDING ENERGY SHIFTS IN MOLECULES WITH PREDICTIONS BASED ON KOOPMANS THEOREM [J].

DAVIS, DW ;

HOLLANDER, JM ;

SHIRLEY, DA ;

THOMAS, TD .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (06) :3295-+

[4]

HEHRE WJ, 1968, S FARADAY SOC, V2, P15

[5] Direct calculation of binding energies of inner-shell electrons in molecules [J].

Schwartz, Maurice E. .

CHEMICAL PHYSICS LETTERS, 1970, 5 (01) :50-52

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