NONEMPIRICAL LCAO-MO-SCF STUDY OF ENERGY SURFACE FOR LINEAR HEH2+

被引：114

作者：

BROWN, PJ

HAYES, EF

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1971年 / 55卷 / 02期

关键词：

D O I：

10.1063/1.1676162

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：922 / &

共 10 条

[1]

CHUPKA WA, PRIVATE COMMUNICATIO

[2]

CHUPKA WA, 1969, 16 INT C AT EL COLL, P71

[3]

EDMISTON C, 1970, J CHEM PHYS, V52, P3414

[4] ENERGY DEPENDENCE OF CROSS SECTIONS FOR HOT TRITIUM REACTIONS WITH HYDROGEN AND DEUTERIUM MOLECULES [J].

KARPLUS, M ;

PORTER, RN ;

SHARMA, RD .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (10) :3871-&

[5]

PEDERSON LG, PRIVATE COMMUNICATIO

[6] HARTREE-FOCK-ROOTHAAN WAVEFUNCTIONS POTENTIAL CURVES AND CHARGE-DENSITY CONTOURS FOR HEH+(X 1SIGMA+) AND NEH+(X 1SIGMA+) MOLECULE IONS [J].

PEYERIMHOFF, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (03) :998-+

[7] LOCATION OF ENERGY BARRIERS .I. EFFECT ON DYNAMICS OF REACTIONS A+BC [J].

POLANYI, JC ;

WONG, WH .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (04) :1439-&

[8]

ROOTHAAN CCJ, 1960, REV MOD PHYS, V32, P174

[9]

ROTHENBERG S, 1970, INT J QUANTUM CHEM, V3, P715

[10] POTENTIAL-ENERGY SURFACE FOR H3 [J].

SHAVITT, I ;

STEVENS, RM ;

MINN, FL ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (06) :2700-&

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