ABINITIO STUDY OF FH-PH3 AND CIH-PH3 INCLUDING THE EFFECTS OF ELECTRON CORRELATION

被引：22

作者：

LATAJKA, Z ^{[1
]}

SCHEINER, S ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 06期

关键词：

D O I：

10.1063/1.447982

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：2713 / 2716

页数：4

共 31 条

[1] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM [J].

AHLRICHS, R ;

KEIL, F ;

LISCHKA, H ;

KUTZELNIGG, W ;

STAEMMLER, V .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) :455-463

[2] CORRECTIONS TO MOLECULAR ONE-ELECTRON PROPERTIES USING MOLLER-PLESSET PERTURBATION-THEORY [J].

AMOS, RD .

CHEMICAL PHYSICS LETTERS, 1980, 73 (03) :602-606

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

BINKLEY, JS ;

POPLE, JA .

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

[4] RADIO-FREQUENCY SPECTRUM OF PHOSPHINE (PH3) [J].

DAVIES, PB ;

NEUMANN, RM ;

WOFSY, SC ;

KLEMPERE.W .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (07) :3564-&

[5] 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

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[7] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[8] ACCURACY OF AH EQUILIBRIUM GEOMETRIES BY SINGLE DETERMINANT MOLECULAR-ORBITAL THEORY [J].

HARIHARAN, PC ;

POPLE, JA .

MOLECULAR PHYSICS, 1974, 27 (01) :209-214

[9] FORBIDDEN ROTATIONAL SPECTRA OF SYMMETRIC-TOP MOLECULES - PH3 AND PD3 [J].

HELMS, DA ;

GORDY, W .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1977, 66 (02) :206-218

[10]

Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV

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