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

被引：119
作者：
AHLRICHS, R
KUTZELNI.W
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1968年 / 48卷 / 04期
关键词：
D O I：
10.1063/1.1668917
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：
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页码：1819 / &
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共 56 条
[1]   ON SOLUTION OF QUANTUM MECHANICAL 2-ELECTRON PROBLEM BY DIRECT CALCULATION OF NATURAL ORBITALS .4. APPLICATION TO GROUND STATE OF HYDROGEN MOLECULE IN A-1-CENTER EXPANSION [J].
AHLRICHS, R ;
KUTZELNI.W ;
BINGEL, WA .
THEORETICA CHIMICA ACTA, 1966, 5 (04) :305-&
[2]   ON SOLUTION OF QUANTUM MECHANICAL 2-ELECTRON PROBLEM BY DIRECT CALCULATION OF NATURAL ORBITALS .3. REFINED TREATMENT OF HELIUM-ATOM AND HELIUM-LIKE IONS [J].
AHLRICHS, R ;
KUTZELNI.W ;
BINGEL, WA .
THEORETICA CHIMICA ACTA, 1966, 5 (04) :289-&
[3]   ELECTRON PAIRS IN BERYLLIUM ATOM [J].
ALLEN, TL ;
SHULL, H .
JOURNAL OF PHYSICAL CHEMISTRY, 1962, 66 (12) :2281-&
[4]   APPROXIMATE NATURAL ORBITALS FOR 4-ELECTRON SYSTEMS [J].
BARNETT, GP ;
LINDERBERG, J ;
SHULL, H .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S080-+
[5]   NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&
[6]   VARIATIONAL METHODS AND THE NUCLEAR MANY-BODY PROBLEM [J].
BROUT, R .
PHYSICAL REVIEW, 1958, 111 (05) :1324-1333
[7]  
BROWNE JC, 1964, PHYS REV A-GEN PHYS, V135, P1227
[8]  
BYERS W, 1966, J CHEM PHYS, V45, P392
[9]   CORRELATION EFFECTS IN ATOMS .3. 4-ELECTRON SYSTEMS [J].
BYRON, FW ;
JOACHAIN, CJ .
PHYSICAL REVIEW, 1967, 157 (01) :7-&
[10]   CORRELATION ENERGY IN ATOMIC SYSTEMS .4. DEGENERACY EFFECTS [J].
CLEMENTI, E ;
VEILLARD, A .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (08) :3050-&
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