IMPROVEMENT OF POLARIZED DOUBLE-ZETA BASIS-SETS FOR MOLECULAR-INTERACTIONS - COMPLEXES OF NH3, OH2, AND FH WITH H+ AND LI+

被引：66

作者：

LATAJKA, Z ^{[1
]}

SCHEINER, S ^{[1
]}

机构：

[1] SO ILLINOIS UNIV,DEPT CHEM & BIOCHEM,CARBONDALE,IL 62901

来源：

CHEMICAL PHYSICS LETTERS | 1984年 / 105卷 / 04期

关键词：

D O I：

10.1016/0009-2614(84)80058-5

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：435 / 439

页数：5

共 21 条

[1]

[Anonymous], TOPICS CURR CHEM

[2] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].

BINKLEY, JS ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236

[3]

BINKLEY JS, 1981, GAUSSIAN 80

[4] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[5] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].

CLARK, T ;

CHANDRASEKHAR, J ;

SPITZNAGEL, GW ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301

[6] MOLECULAR-ORBITAL STUDY OF SOME PROTONATED BASES [J].

DELBENE, JE ;

FRISCH, MJ ;

RAGHAVACHARI, K ;

POPLE, JA .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (09) :1529-1535

[7] A MOLECULAR-ORBITAL STUDY OF SOME LITHIUM ION COMPLEXES [J].

DELBENE, JE ;

FRISCH, MJ ;

RAGHAVACHARI, K ;

POPLE, JA ;

SCHLEYER, PV .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (01) :73-78

[8]

DELBENE JE, 1983, J PHYS CHEM, V87, P3723

[9] PERTURBATION-THEORY OF THE ELECTRON CORRELATION-EFFECTS FOR ATOMIC AND MOLECULAR-PROPERTIES - 2ND-ORDER AND 3RD-ORDER CORRELATION CORRECTIONS TO MOLECULAR DIPOLE-MOMENTS AND POLARIZABILITIES [J].

DIERCKSEN, GHF ;

SADLEJ, AJ .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (03) :1253-1266

[10]

DIERCKSEN GHF, 1975, THEORET CHIM ACTA, V36, P243

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