ABINITIO SCF CL CALCULATIONS ON GROUND AND PI-PI-STAR EXCITED-STATES OF PYRROLE MOLECULE AND ITS POSITIVE-ION

被引:37
作者
TANAKA, K [1 ]
NOMURA, T [1 ]
NORO, T [1 ]
TATEWAKI, H [1 ]
TAKADA, T [1 ]
KASHIWAGI, H [1 ]
SASAKI, F [1 ]
OHNO, K [1 ]
机构
[1] HOKKAIDO UNIV,INST CATALYSIS RES,SAPPORO,HOKKAIDO 060,JAPAN
关键词
D O I
10.1063/1.434830
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:5738 / 5741
页数:4
相关论文
共 28 条
[1]   ELECTRONIC-SPECTRUM OF PYRROLE IN VAPOR AND CRYSTAL [J].
BAVIA, M ;
BERTINELLI, F ;
TALIANI, C ;
ZAULI, C .
MOLECULAR PHYSICS, 1976, 31 (02) :479-489
[2]  
BERTHIER G, 1970, JERUSALEM S QUANTUM, V2, P40
[3]   THEORETICAL STUDY OF ELECTRONIC PROPERTIES OF PURINE AND PYRIMIDINE COMPONENTS OF NUCLEIC ACIDS .I. A SEMI-EMPIRICAL SELF-CONSISTENT-FIELD CALCULATION [J].
BERTHOD, H ;
GIESSNER.C ;
PULLMAN, A .
THEORETICA CHIMICA ACTA, 1966, 5 (01) :53-&
[4]   THE VARIABLE ELECTRONEGATIVITY METHOD .2. PYRROLE [J].
BROWN, RD ;
HEFFERNAN, ML .
AUSTRALIAN JOURNAL OF CHEMISTRY, 1959, 12 (03) :319-329
[5]   THEORETICAL STUDIES IN CHEMISTRY AND PHYSICS OF HETEROCYCLES .I. PI-ELECTRON SYSTEM AND UV SPECTRUM OF PYRROLE [J].
CHIORBOL.P ;
RASTELLI, A ;
MOMICCHI.F .
THEORETICA CHIMICA ACTA, 1966, 5 (01) :1-&
[6]   STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION [J].
CLEMENTI, E ;
CLEMENTI, H ;
DAVIS, DR .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) :4725-&
[7]   SELF CONSISTENT FIELD MOLECULAR ORBITAL CALCULATION FOR PYRROLE [J].
DAHL, JP ;
HANSEN, AE .
THEORETICA CHIMICA ACTA, 1963, 1 (03) :199-205
[8]  
DELBENE J, 1968, J CHEM PHYS, V48, P4050
[9]  
Derrick P. J., 1971, International Journal of Mass Spectrometry and Ion Physics, V6, P191, DOI 10.1016/0020-7381(71)80003-7