Direct calculation of binding energies of inner-shell electrons in molecules

被引：89

作者：

Schwartz, Maurice E. ^{[1
,2
]}

机构：

[1] Univ Notre Dame, Dept Chem, Notre Dame, IN 46556 USA

[2] Univ Notre Dame, Radiat Lab, Notre Dame, IN 46556 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 01期

关键词：

D O I：

10.1016/0009-2614(70)80127-0

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 calculation of binding energies of molecular inner-shell electrons as the difference between the SCF energies of ground state and inner-shell hole state is discussed. A flexible Gaussian orbital basis set gives good results for the Is binding energies in Ne and CH4, where unambiguous data from other sources exist for comparison. Calculated predicted 1s binding energies for the heavy atoms in first row hydrides are (in eV): BH3, 197.5; CH4, 291.0; NH3, 405.7; H2O, 539.4; HF, 693.3.

引用

页码：50 / 52

页数：3

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