On the contribution of orbital relaxation to ESCA chemical shifts

被引：18

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

[1] ESCA: Chemical shifts of K-shell electron binding energies for first-row atoms in molecules
Basch, Harold
Snyder, Lawrence C.
[J]. CHEMICAL PHYSICS LETTERS, 1969, 3 (05) : 333 - 336
[2] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. 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
DAVIS, DW
HOLLANDER, JM
SHIRLEY, DA
THOMAS, TD
[J]. 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
Schwartz, Maurice E.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 5 (01) : 50 - 52

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