AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6

被引：53

作者：

AHLRICHS, R

机构：

来源：

THEORETICA CHIMICA ACTA | 1970年 / 17卷 / 05期

关键词：

D O I：

10.1007/BF00528570

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：348 / &

共 20 条

[1] DIRECT CALCULATION OF APPROXIMATE NATURAL ORBITALS AND NATURAL EXPANSION COEFFICIENTS OF ATOMIC AND MOLECULAR ELECTRONIC WAVEFUNCTIONS .2. DECOUPLING OF PAIR EQUATIONS AND CALCULATION OF PAIR CORRELATION ENERGIES FOR BE AND LIH GROUND STATES
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[2] AB INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .I. BEH2 MOLECULE IN ITS GROUND STATE
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[3] BANFORD L, 1964, J CHEM SOC, P5591
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[6] A QUANTUM VARIATIONAL CALCULATION FOR HCHO
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[J]. REVIEWS OF MODERN PHYSICS, 1960, 32 (02) : 303 - 304
[7] A FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .3. FIRST-ROW ATOM HYDRIDES
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[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1968, 72 (04) : 1289 - &
[8] CONFIRMATION OF PREDICTED HARTREE-FOCK LIMIT IN BEH2
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[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (09) : 3111 - &
[9] HARRIS FE, 1967, INT J QUANTUM CHEM, V1, P329
[10] DEPENDENCE OF CORRELATION ENERGY UPON BOND ANGLE - INVESTIGATION OF INTERACTIONS BETWEEN NEARLY DEGENERATE ELECTRONIC CONFIGURATIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) : 5168 - &

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