OPTIMIZED GAUSSIAN BASIS SCF WAVEFUNCTIONS FOR FIRST-ROW ATOMS

被引：183

作者：

WHITMAN, DR

HORNBACK, CJ

机构：

[1] Department of Chemistry, Case Western Reserve University, Cleveland

[2] Department of Chemistry, New York University, Washington Square College, New York, NY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 01期

关键词：

D O I：

10.1063/1.1671738

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：

Optimum atomic Gaussian-type-function bases for self-consistent-field calculations are reported for B, C, N, O, and F, with from two to eight s functions and from one to four p functions. Orbital energies and coefficients are presented for the (3s1p), (5s2p), and (7s3p) bases for each atom, and the functions are shown to yield lower atomic energies than previously proposed Gaussian bases of the same size.

引用

页码：398 / &

共 14 条

[1] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION [J].