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Extended Hückel calculations on some conformational problems

✍ Scribed by B. P. van Eijck


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
484 KB
Volume
85
Category
Article
ISSN
0165-0513

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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