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Energy calculations with the extended-hückel method

✍ Scribed by P. Politzer; R.K. Smith; S.D. Kasten

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
504 KB
Volume
15
Category
Article
ISSN
0009-2614

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✦ Synopsis

The reliability of various modiGcations of the extended-Hiickel m&hod in calculating several energy-related quantities was investigated for a group of diatomic mo!ecules. It was found that the total ener,gy cdn be computed fairly accurately, the nccuracy increasing ns the charge distribution is more uniform. Relatively good estimates of dissociation energies can also be obtained, using the molecular orbital energies and the elements of the H matrix used !o compute the moIecular wavefunction. 1.75 1.10 l.fS, 2.00

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