Calculation
Conversion of hartree to kJ/mol
1hartree= 2 625.5kJ/mol.1
(2625.5kJ / mol)
1. (75.6260hartree) 1.9857 105 kJ / mol OH
1hartree
(2625.5kJ / mol)
2. (74.9648hartree) 1.9682 105 kJ / mol O
1hartree
(2625.5kJ / mol)
3. (0.4998hartree) 1.3122 103 kJ / mol H
1hartree
Bond Energy with Conversion to kJ/mol
Literature value 464 kJ/mol
EEOH=EEO+EEH-BEOH
1.3122 10 3 kJ / mol 1.9682 10 5 kJ / mol 1.9857 10 5 kJ / mol
437 .8kJ / mol
1
% Bond Energy to Electronic Energy
437.8kJ / mol
*100 .2204%
1.9857 105 kJ / mol
References:
1. Energy Conversion Table. http://mccammon.ucsd.edu/~dzhang/energy-unit-conv-table.html
(February, 2 2010)
2. Bond Energy. http://science.jrank.org/pages/984/Bond-Energy.html (February, 2 2010)