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Extended hückel calculations of negative spin density

✍ Scribed by Ronald J. Fitzgerald; Donald H. Dugre


Publisher
Springer
Year
1971
Tongue
English
Weight
414 KB
Volume
22
Category
Article
ISSN
1432-2234

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Energy calculations with the extended-hü
✍ P. Politzer; R.K. Smith; S.D. Kasten 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 504 KB

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