A SYSTEMATIC STUDY OF THE CONVERGENCE AND ADDITIVITY OF CORRELATION AND BASIS SET EFFECTS ON THE FORCE-CONSTANTS OF SMALL MOLECULES - HF, HCN, AND NH3

被引：134

作者：

PULAY, P

LEE, JG

BOGGS, JE

机构：

[1] EOTVOS LORAND UNIV,DEPT GEN CHEM,H-1364 BUDAPEST 5,HUNGARY

[2] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712

来源：

JOURNAL OF CHEMICAL PHYSICS | 1983年 / 79卷 / 07期

关键词：

D O I：

10.1063/1.446240

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：3382 / 3391

页数：10

共 81 条

[1] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[2]

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

[3] VIBRATION-ROTATION BANDS OF AMMONIA .2. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA [J].

BENEDICT, WS ;

PLYLER, EK .

CANADIAN JOURNAL OF PHYSICS, 1957, 35 (10) :1235-1241

[4] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES [J].

BLOM, CE ;

OTTO, LP ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 32 (04) :1137-1149

[5] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].

BLOM, CE ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391

[6] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .4. FORCE CONSTANTS OF PROPENE SCALED ON EXPERIMENTAL FREQUENCIES [J].

BLOM, CE ;

ALTONA, C .

MOLECULAR PHYSICS, 1977, 33 (03) :875-885

[7] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .1. EQUILIBRIUM STRUCTURE AND FORCE CONSTANTS OF HYDROCARBONS [J].

BLOM, CE ;

SLINGERLAND, PJ ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 31 (05) :1359-1376

[8] ABINITIO STUDY OF THE GEOMETRIES, ANHARMONIC-FORCE FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-FORMIC AND TRANS-FORMIC ACID [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 80 (01) :131-144

[9] ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL [J].

BOCK, CW ;

GEORGE, P ;

TRACHTMAN, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) :248-256

[10] ABINITIO STUDY OF THE STRUCTURE, IN-PLANE HARMONIC FORCE-FIELD, AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-ACROLEIN AND TRANS-ACROLEIN [J].

BOCK, CW ;

GEORGE, P ;

TRACHTMAN, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) :298-308

← 1 2 3 4 5 6 7 8 9 →