SUB-NANOHARTREE ACCURACY FROM LCAO EXPANSION WITH B-SPLINE FUNCTIONS - AN APPLICATION TO H-2(+) AND HEH2+

被引：15

作者：

BROSOLO, M

DECLEVA, P

LISINI, A

机构：

[1] Dipartimento di Scienze Chimiche, Università di Trieste, 34127 Trieste

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)85315-F

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 one-centre variational algorithm successfully applied to H-2+ and HeH2+ discrete and continuum states calculation is extended according to an LCAO-type expansion approach. With the B-spline basis sub-nanohartree accuracy is reached for the lowest states of H-2+ and HeH2+. Comparison between two- and three-centre LCAO calculations, both with B-splines and Gaussian basis functions, is presented.

引用

页码：586 / 591

页数：6

共 19 条

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