APPLICATION OF CHI-ALPHA MULTIPLE-SCATTERING THEORY TO PLANAR ORGANIC-MOLECULES - ONE-ELECTRON PROPERTIES AND IONIZATION-POTENTIALS OF BENZENE, PYRIDINE, PYRAZINE, PYRROLE, AND IMIDAZOLE

被引：82
作者：
CASE, DA [1 ]
COOK, M [1 ]
KARPLUS, M [1 ]
机构：
[1] HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
来源：
JOURNAL OF CHEMICAL PHYSICS | 1980年 / 73卷 / 07期
关键词：
D O I：
10.1063/1.440525
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
收藏
页码：3294 / 3313
页数：20
相关论文
共 87 条
[1]  
Almlof J., 1973, Journal of Electron Spectroscopy and Related Phenomena, V2, P51, DOI 10.1016/0368-2048(73)80048-9
[2]   MEASUREMENT OF QUADRUPOLE COUPLING-CONSTANT AND ASYMMETRY PARAMETER OF RING DEUTERONS IN SEVERAL DEUTERATED BENZENE DERIVATIVES [J].
BARNES, RG ;
BLOOM, JW .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (08) :3082-&
[3]   SATELLITE BANDS AND VALENCE IONIC STATES OF OZONE [J].
BASCH, H .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (21) :6047-6051
[4]   CALCULATION OF ELECTRONIC-STRUCTURE OF FORMALDEHYDE USING OVERLAPPING SPHERES IN SCF X-ALPHA SCATTERED-WAVE METHOD [J].
BATRA, IP ;
ROBAUX, O .
CHEMICAL PHYSICS LETTERS, 1974, 28 (04) :529-531
[5]   ASSIGNMENT OF LOWEST IONIZATION-POTENTIALS IN PYRIDINE AND PYRAZINE BY MULTI-PHOTON IONIZATION SPECTROSCOPY [J].
BERG, JO ;
PARKER, DH ;
ELSAYED, MA .
CHEMICAL PHYSICS LETTERS, 1978, 56 (03) :411-413
[6]   NUCLEAR-QUADRUPOLE COUPLING IN MICROWAVE-SPECTRUM OF IMIDAZOLE [J].
BLACKMAN, GL ;
BROWN, RD ;
BURDEN, FR ;
ELSUM, IR .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1976, 60 (1-3) :63-70
[7]   MOLECULAR-STRUCTURE OF PYRAZINE AS DETERMINED FROM GAS-PHASE ELECTRON-DIFFRACTION DATA [J].
BORMANS, BJM ;
DEWITH, G ;
MIJLHOFF, FC .
JOURNAL OF MOLECULAR STRUCTURE, 1977, 42 (DEC) :121-128
[8]   PI-IONIZATION POTENTIALS OF ALKYLFULVENES - LIMITATIONS OF KOOPMANS THEOREM [J].
BROGLI, F ;
CLARK, PA ;
HEILBRON.E ;
NEUENSCH.M .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1973, 12 (05) :422-423
[9]  
BROWN RD, 1974, AUST J PHYS, V27, P143
[10]   XALPHA MULTIPLE-SCATTERING CALCULATIONS ON COPPER PORPHINE [J].
CASE, DA ;
KARPLUS, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6182-6194
123456789