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Ab initio SCF and møller-plesset calculations on the hydrogen bond in hydrogen maleate

✍ Scribed by M. Hodošček; D. Hadži


Book ID
113257017
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
608 KB
Volume
209
Category
Article
ISSN
0166-1280

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Ab initio SCF and Møller—plesset studies
✍ Mariusz Klobukowski 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 607 KB

SCF and Moiler-Plesset calculations were done for the systems AB6 (TeFs and SeFs) and ABsE ( T e e -and S e e -) to determine their relative stabilities and geometric structures. The SCF calculations show that both T e e -(as expected) and SeFg-(despite a small central atom) possess nonoctahedral sh