THEORETICAL INVESTIGATIONS ON NSR3 MOLECULES AND THEIR ISOMERS

被引：9

作者：

EHRHARDT, C ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY

来源：

CHEMICAL PHYSICS | 1986年 / 108卷 / 03期

关键词：

D O I：

10.1016/0301-0104(86)80110-0

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：429 / 439

页数：11

共 36 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].

AHLRICHS, R ;

BOHM, HJ ;

EHRHARDT, C ;

SCHARF, P ;

SCHIFFER, H ;

LISCHKA, H ;

SCHINDLER, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208

[3] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].

AHLRICHS, R ;

SCHARF, P ;

JANKOWSKI, K .

CHEMICAL PHYSICS, 1985, 98 (03) :381-386

[4]

AHLRICHS R, 1985, CHEM UNSERER ZEIT, V4, P120

[5]

[Anonymous], ANGEW CHEM

[6] THE IMPACT OF HIGHER POLARIZATION BASIS-SETS ON MOLECULAR ABINITIO RESULTS .3. THE GROUND-STATE OF CL-2 IN COMPARISON WITH OTHER DIATOMICS [J].

BECHERER, R ;

AHLRICHS, R .

CHEMICAL PHYSICS, 1985, 99 (03) :389-395

[7] MICROWAVE SPECTRUM, STRUCTURE, QUADRUPOLE COUPLING CONSTANT, AND FORCE CONSTANTS OF NSCL [J].

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HIROTA, E ;

MORINO, Y .

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[8] PREPARATION AND PROPERTIES OF DIFLUORO(HEPTAFLUOROISOPROPYL)NITRILOSULPHUR [J].

CLIFFORD, AF ;

HARMAN, JS .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1974, (06) :571-575

[9] FURTHER INVESTIGATIONS ON MICROWAVE SPECTRUM OF NSF - EVALUATION OF MOLECULAR FORCE FIELD CENTRIFUGAL DISTORTION CONSTANTS AND DIPOLE MOMENT [J].

COOK, RL ;

KIRCHHOF.WH .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (11) :4521-&

[10] ELECTRONIC POPULATION ANALYSIS OF MOLECULAR WAVEFUNCTIONS [J].

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3320-&

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