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A theoretical study of the structures and inversion barriers of CF3− and SiF3−

✍ Scribed by Dennis S. Marynick

Book ID
119115689
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
499 KB
Volume
87
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES

A Theoretical study of the structure and
A Theoretical study of the structure and inversion barrier of PLi3
✍ Dennis S. Marynick 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 251 KB

The structure and inversIon bamer of PL13 has been studied using ab uutlo SCI-CI calculations The Inversion potential is very flat, showmg a mirumum at a bond angle of = 102" and a bamer of =2 2 kcal/mole. The effects of basis set on the calculated bamer are dscussed. \* Ref. [l] includes references

A theoretical study of the inversion bar
A theoretical study of the inversion barrier in NF3+
✍ Larry A. Curtiss 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 452 KB

The barrier to inversion in NF$ has been studied using ab initio molecular-orbital theory including geometry optimization at the correlation energy level. The barrier is predicted to be 12.6 kcal mol-'. Comparison is made to previous theoretical and experimental results.