MAGNETIC CIRCULAR-DICHROISM (MCD) STUDY OF LOW-ENERGY AG-1-](1)T(1U) TRANSITIONS IN FULLERENE

被引：21

作者：

PILCH, M ^{[1
]}

PAWLIKOWSKI, M ^{[1
]}

MORTENSEN, OS ^{[1
]}

机构：

[1] ODENSE UNIV,INST FYS,DK-5230 ODENSE,DENMARK

来源：

CHEMICAL PHYSICS | 1993年 / 172卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(93)80122-P

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：

The SCFPPP-CI method has been applied to calculate A1/D0 and B0/D0 MCD characteristics for several 1A(g) --> 1T1u transitions in the C60 cage isomer. The calculation performed in the full CI-I scheme have indicated the presence of large magnetic moments in the five low-energy T1u states. The sign and magnitude of the A1/D0 ratio for the lowest energy transition was found to be in agreement with experiment. The calculated A1/D0 ratio for the most intense transition was found to be at variance with the published interpretation of experimental data. We argue that this may be due to the neglect of a close-lying higher energy state in the moment analysis of the experimental spectra.

引用

页码：277 / 283

页数：7

共 19 条

[1] A COMPARATIVE STUDY OF SCFMO CALCULATIONS ON ALTERNANT AND NONALTERNANT HYDROCARBONS [J].