COMPARISON OF VARIOUS CI TREATMENTS FOR DESCRIPTION OF POTENTIAL CURVES FOR LOWEST 3 STATES OF O2

被引：40

作者：

PEYERIMHOFF, SD

BUENKER, RJ

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1972年 / 16卷 / 02期

关键词：

D O I：

10.1016/0009-2614(72)80263-X

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：

引用

页码：235 / +

页数：1

共 23 条

[1] NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&

[2] COMBINED SCF AND CI CALCULATIONS FOR LOW-LYING RYDBERG AND VALENCE EXCITED STATES OF ETHYLENE [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

KAMMER, WE .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :814-+

[3] COMBINED SCF AND CI METHOD FOR CALCULATION OF ELECTRONICALLY EXCITED STATES MOLECULES - POTENTIAL CURVES FOR LOW-LYING STATES OF FORMALDEHYDE [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (04) :1368-+

[4]

BUENKER RJ, TO BE PUBLISHED

[5] Ab initio calculations on large molecules using molecular fragments. Preliminary investigations [J].

Christoffersen, Ralph E. ;

Maggiora, Gerald M. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (06) :419-423

[6] OPTIMIZED VALENCE CONFIGURATIONS AND F2 MOLECULE [J].

DAS, G ;

WAHL, AC .

PHYSICAL REVIEW LETTERS, 1970, 24 (09) :440-&

[7] ELECTRONIC STRUCTURE OF C2 [J].

FOUGERE, PF ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :285-&

[8] FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .I. COMPUTATIONAL PROCEDURE . LIH AS AN EXAMPLE [J].

FROST, AA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (10) :3707-&

[9]

HERZBERG G, 1966, MOLECULAR SPECTRA MO, V1, P560

[10] VIRTUAL ORBITALS IN HARTREE-FOCK THEORY .2. [J].

HUZINAGA, S ;

ARNAU, C .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (05) :1948-&

← 1 2 3 →