EFFECT OF P,D, AND F GAUSSIAN POLARIZATION FUNCTIONS ON COMPUTED ONE-ELECTRON PROPERTIES OF AHN OXYGEN AND SULFUR HYDRIDES

被引:14
作者
POIRIER, R
KARI, R
机构
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1978年 / 56卷 / 04期
关键词
D O I
10.1139/v78-088
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:543 / 551
页数:9
相关论文
共 16 条
[1]  
Eisenberg D., 1969, STRUCTURE PROPERTIES
[2]   EFFECTS OF OPTIMIZATION AND SCALING OF AO EXPONENTS ON MOLECULAR-PROPERTIES [J].
GODDARD, JD ;
CSIZMADIA, IG ;
MEZEY, PG ;
KARI, RE .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (08) :3545-3549
[3]  
Green S., 1974, ADV CHEM PHYS, V25, P179
[4]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[5]   ACCURACY OF AH EQUILIBRIUM GEOMETRIES BY SINGLE DETERMINANT MOLECULAR-ORBITAL THEORY [J].
HARIHARAN, PC ;
POPLE, JA .
MOLECULAR PHYSICS, 1974, 27 (01) :209-214
[6]   ENERGETIC EFFECTS OF P, D, AND F GAUSSIAN POLARIZATION FUNCTIONS ON CLOSED-SHELL AHN OXYGEN AND SULFUR HYDRIDES [J].
KARI, R ;
CSIZMADIA, IG .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (03) :441-450
[7]   SYSTEMATIC AB-INITIO LCAO-MO-SCF STUDY OF IONIZATION-POTENTIALS, ELECTRON, PROTON, HYDROGEN, AND HYDRIDE AFFINITIES OF SHN MOLECULES AND IONS [J].
KARI, RE ;
CSIZMADIA, IG .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1975, 53 (24) :3747-3756
[8]   SYSTEMATIC STUDY OF IONIZATION-POTENTIALS AND ELECTRON, PROTON, HYDROGEN, AND HYDRIDE AFFINITIES OF OHN MOLECULES AND IONS [J].
KARI, RE ;
CSIZMADIA, IG .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4539-4545
[9]  
MCLELLAN AL, 1963, TABLES EXPT DIPOLE M
[10]   UNIFORM QUALITY GAUSSIAN BASIS SETS [J].
MEZEY, PG ;
KARI, RE ;
CSIZMADIA, IG .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :964-969