Density functional and Møller–Plesset studies of cyclobutanone⋯HF and ⋯HCl complexes
✍ Scribed by Hossein Hooshyar; Hedayat Rahemi; Muhammad Hossein Akhbari Shad; Behrooz Khezri
- Book ID
- 106239953
- Publisher
- Springer-Verlag
- Year
- 2008
- Tongue
- English
- Weight
- 328 KB
- Volume
- 15
- Category
- Article
- ISSN
- 1610-2940
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## Abstract The interaction energies of ubiquitous weakly polar interactions in proteins are comparable with those of hydrogen bonds, consequently, they stabilize local, secondary, and tertiary structures. However, the most widely‐used density functionals fail to describe the weakly polar interacti
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