Premium
New Insight into Exchange Energy of Covalent Chemical Bonds
Author(s) -
Tang K. T.,
Toennies J. P.,
Yiu C. L.
Publication year - 2001
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200100055
Subject(s) - chemistry , electron , deed , covalent bond , range (aeronautics) , molecule , interpretation (philosophy) , atomic physics , chemical bond , chemical physics , computational chemistry , nuclear physics , physics , organic chemistry , materials science , political science , computer science , law , composite material , programming language
The exchange energy for the H 2 molecule is calculated for a wide range of inter nuclear distance R extending down to R = 0.5 a 0 using the surface integral method. This method accounts for the physical exchange of the two electrons between the two nuclei. The good agreement of the present results with the standard Heitler‐London calculation demonstrates that the exchange energy can in deed be described in terms of electrons hop ping back and forth between the nuclei, an interpretation which has been frequently criticized in the past.