Electronic states of azulene and naphthalene calculated by CNDO/2 CI

被引:24
作者
Hofer, Owen C. [1 ]
Hedges, R. M. [1 ]
机构
[1] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA
关键词
D O I
10.1016/0009-2614(70)80133-6
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
Transition energies and oscillator strengths were calculated for the singlet and triplet states of azulene and naphthalene within the CNDO/2 CI framework. The calculated phosphorescent radiation lifetimes for naphthalene and azulene are 14 seconds and 260 seconds. respectively.
引用
收藏
页码:67 / 71
页数:5
相关论文
共 28 条
[1]   Ab initio SCF calculations for azulene and naphthalene [J].
Buenker, R. J. ;
Peyerimhoff, S. D. .
CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :37-42
[2]   AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].
CLEMENTI, E .
IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&
[3]  
DELBENE J, 1968, J CHEM PHYS, V48, P1807
[4]   SPECTROSCOPY WITH POLARIZED LIGHT [J].
DORR, F .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1966, 5 (05) :478-&
[5]   EFFECT OF 2-ELECTRON SPIN-ORBIT INTERACTIONS ON SINGLET-TRIPLET TRANSITION PROBABILITIES [J].
GINSBURG, JL ;
GOODMAN, L .
MOLECULAR PHYSICS, 1968, 15 (05) :441-&
[6]   Spin-orbit coupling in aromatic hydrocarbons. The radiative triplet lifetime of naphthalene [J].
Henry, Bryan R. ;
Siebrand, Willem .
CHEMICAL PHYSICS LETTERS, 1969, 3 (02) :90-92
[8]   ABSORPTION SPECTRUM OF VAPOR PHASE AZULENE IN VACUUM ULTRAVIOLET REGION [J].
KITAGAWA, T ;
HARADA, Y ;
INOKUCHI, H ;
KODERA, K .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 19 (01) :1-+
[9]   POLARIZATION OF TRIPLET _]SINGLET TRANSITIONS IN POLYACENES [J].
KRISHNA, VG ;
GOODMAN, L .
JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (04) :912-&
[10]   TRIPLET STATE AND MOLECULAR ELECTRONIC PROCESSES IN ORGANIC MOLECULES [J].
LOWER, SK ;
ELSAYED, MA .
CHEMICAL REVIEWS, 1966, 66 (02) :199-+