ENERGETIC EFFECTS OF P, D, AND F GAUSSIAN POLARIZATION FUNCTIONS ON CLOSED-SHELL AHN OXYGEN AND SULFUR HYDRIDES

被引：23

作者：

KARI, R

CSIZMADIA, IG

机构：

[1] LAURENTIAN UNIV,DEPT CHEM,SUDBURY,ONTARIO,CANADA

[2] UNIV TORONTO,DEPT CHEM,TORONTO,ONTARIO,CANADA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1977年 / 11卷 / 03期

关键词：

D O I：

10.1002/qua.560110308

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：441 / 450

页数：10

共 12 条

[1] ELECTRONIC STATES OF AMIDE GROUP [J].

BASCH, H ;

ROBIN, MB ;

KUEBLER, NA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1201-&

[2] AB-INITIO SCF-MO-CI CALCULATIONS FOR H-, H2, AND H3+ USING GAUSSIAN BASIS SETS [J].

CSIZMADIA, IG ;

KARI, RE ;

POLANYI, JC ;

ROACH, AC ;

ROBB, MA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6205-+

[3] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[4] WATER MOLECULE INTERACTIONS [J].

HANKINS, D ;

MOSKOWITZ, JW ;

STILLINGER, FH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (12) :4544-+

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

HARIHARA.PC ;

POPLE, JA .

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

[6] POTENTIAL-ENERGY SURFACES OF CH3+ AND CH3- [J].

KARI, RE ;

CSIZMADIA, IG .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1443-+

[7] CONFIGURATION INTERACTION WAVEFUNCTIONS AND COMPUTED INVERSION BARRIERS FOR NH3 AND CH3- [J].

KARI, RE ;

CSIZMADIA, IG .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) :4337-+

[8] NEAR-MOLECULAR HARTREE-FOCK WAVEFUNCTION FOR CH3- [J].

KARI, RE ;

CSIZMADIA, IG .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) :4585-+

[9] NONEMPIRICAL SCF CALCULATIONS ON SULFUR ATOM HYDROGEN SULFIDE AND DIHYDROGEN SULFOXIDE [J].

RAUK, A ;

CSIZMADIA, IG .

CANADIAN JOURNAL OF CHEMISTRY-BACK YEAR, 1968, 46 (08) :1205-+

[10] POLARIZATION FUNCTIONS FOR FIRST AND SECOND ROW ATOMS IN GAUSSIAN TYPE MO-SCF CALCULATIONS [J].

ROOS, B ;

SIEGBAHN, P .

THEORETICA CHIMICA ACTA, 1970, 17 (03) :199-&

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