EFFECT OF ELECTRON CORRELATION ON THEORETICAL VIBRATIONAL FREQUENCIES

被引：368

作者：

HOUT, RF ^{[1
]}

LEVI, BA ^{[1
]}

HEHRE, WJ ^{[1
]}

机构：

[1] UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1982年 / 3卷 / 02期

关键词：

D O I：

10.1002/jcc.540030216

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：234 / 250

页数：17

共 28 条

[1] FORCE CONSTANTS FOR SYMMETRIC STRETCH MOTIONS OF ACETYLENE - ACCURATE ABINITIO CALCULATIONS [J].

BAGUS, PS ;

PACANSKY, J ;

WAHLGREN, U .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (02) :618-623

[2]

BARTLETT RJ, 1979, J CHEM PHYS, V71, P281, DOI 10.1063/1.438069

[3]

BINKLEY JS, 1975, INT J QUANTUM CHEM, V9, P299

[4]

DEFREES DJ, 1979, J AM CHEM SOC, V101, P5532, DOI 10.1021/ja00513a013

[5] A-PRIORI CALCULATIONS ON ISOTOPIC EXCHANGE EQUILIBRIA [J].

DEFREES, DJ ;

HASSNER, DZ ;

HEHRE, WJ ;

PETER, EA ;

WOLFSBERG, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (02) :641-643

[6] CONFORMATIONAL DEPENDENCE OF SECONDARY BETA-DEUTERIUM ISOTOPE EFFECTS [J].

DEFREES, DJ ;

HEHRE, WJ ;

SUNKO, DE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (09) :2323-2327

[7]

DEFREES DJ, 1979, J AM CHEM SOC, V101, P4085, DOI 10.1021/ja00509a013

[8]

DEFREES DJ, UNPUB QUANTUM CHEM P

[9] THEORETICAL STUDIES OF EQUILIBRIUM GEOMETRIES OF AHN MOLECULES [J].

DITCHFIELD, R ;

SEIDMAN, K .

CHEMICAL PHYSICS LETTERS, 1978, 54 (01) :57-60

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

HARIHARA.PC ;

POPLE, JA .

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

← 1 2 3 →