COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2012, PT I
|
2012年
/
7333卷
关键词:
ab initio calculations;
potential energy surfaces;
fragmentation dynamics;
photoionization;
ELECTRON CORRELATION;
SPECTROSCOPY;
STATES;
COINCIDENCE;
SPECTRA;
D O I:
暂无
中图分类号:
TP39 [计算机的应用];
学科分类号:
081203 ;
0835 ;
摘要:
Theoretical calculations of the energy and structure of dissociation product ions have been performed to provide detailed information about the dynamics of the charge separation reactions following the photoionization event of benzene molecules. The calculations are in agreement with the experimental results obtained in a study where a time-of-flight mass spectrometer with a position sensitive ion detector has been used in the dissociative double ionization of benzene by UV synchrotron radiation.