Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (9): 1253.
• Articles • Previous Articles Next Articles
HE Li-Ming1, NI Min1, JIN Qian-Yuan1, LIU Hong-Lin2
Received:
Online:
Published:
Abstract: A new transition-state calculation method based on the X.theory is presented,which includes the correlation effect with electronic self-interaction correction.Ionization potentials of atoms were calculated.The numerical results from the calculations indicate that correlation energy has a great influence on the ionization potential and the values of which are from-0.41 eVto 0.94 eV,The calculated results combmig the correlation effect are quite good.This new scheme has the advantage of simplicity and reasonableness,and can be applied to molecular calculation.
Key words: Correlation energy, Self-interation, Transition-state, lonization potential
TrendMD:
HE Li-Ming, NI Min, JIN Qian-Yuan, LIU Hong-Lin. A Transitlon State Calculation Method with Electronic Correlation[J]. Chem. J. Chinese Universities, 1992, 13(9): 1253.
0 / / Recommend
Add to citation manager EndNote|Ris|BibTeX
URL: http://www.cjcu.jlu.edu.cn/EN/
http://www.cjcu.jlu.edu.cn/EN/Y1992/V13/I9/1253