On the interpretation of K-shell electron binding energy chemical shifts in molecules

被引：114

作者：

Basch, Harold ^{[1
]}

机构：

[1] Ford Motor Co, Sci Res Staff, Dearborn, MI 48121 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 06期

关键词：

D O I：

10.1016/0009-2614(70)85159-4

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 relationship between the potential-at-a-point and orbital energy difference methods of computing K-shell electron binding energy chemical shifts. and their affinity to the nuclear shielding effect in NMR spectroscopy is demonstrated.

引用

页码：337 / 339

页数：3

共 16 条

[1] SELF-CONSISTENT-FIELD WAVE FUNCTIONS FOR HOLE STATES OF SOME NE-LIKE AND AR-LIKE IONS [J].

BAGUS, PS .

PHYSICAL REVIEW, 1965, 139 (3A) :A619-&

[2] ELECTRONIC SPECTRA OF ISOELECTRONIC AMIDES ACIDS AND ACYL FLUORIDES [J].

BASCH, H ;

ROBIN, MB ;

KUEBLER, NA .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) :5007-&

[3] OPTICAL AND PHOTOELECTRON SPECTRA OF SMALL RINGS .3. SATURATED 3-MEMBERED RINGS [J].

BASCH, H ;

ROBIN, MB ;

KUEBLER, NA ;

BAKER, C ;

TUNER, DW .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (01) :52-+

[4] ESCA: Chemical shifts of K-shell electron binding energies for first-row atoms in molecules [J].

Basch, Harold ;

Snyder, Lawrence C. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (05) :333-336

[5]

Brent Siegbahn K., 1967, ESCA ATOMIC MOL SOLI

[6]

BRUNDLE CR, IN PRESS

[7]

Davies D.W., 1967, THEORY ELECT MAGNETI

[8]

DAVIES DH, IN PRESS

[9] CALCULATION OF DIAMAGNETIC SHIELDING IN MOLECULES [J].

FLYGARE, WH ;

GOODISMA.J .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (07) :3122-&

[10] Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules [J].

Gelius, U. ;

Roos, B. ;

Siegbahn, P. .

CHEMICAL PHYSICS LETTERS, 1970, 4 (08) :471-475

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