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["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

E_atom = E_molecule - n*E_atom

here you have two hydrogen atoms..


->
->
-> Hi,
->
-> At the end of Tutorial 1.5 is the calculation of the atomisation energy,
-> but I can't figure out how this is calculated:
->
-> ----------------------------------------------
->
-> The total energy is
->     etotal   -4.7010531520E-01
->
-> while the total energy of the H2 molecule is (see test 13):
->     etotal   -1.1058360644E+00
->
-> The atomisation energy is thus 0.1656 Ha.
-> ----------------------------------------------
->
-> Isn't the atomisation energy given by the difference between the two
-> etotals? Then where does the number 0.1656 Hartree come from?
-> I suppose the two etotals here are in Hartree.
->
-> Maybe the Tutorial could be a bit more explicit here about how the
-> atomisation energy is actually calculated?!!?
->
-> Rob.
->
->
->
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero