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Calculation of the inversion barriers of CF3 and NF3+

โœ Scribed by Claude Pouchan; Marc Papailhou


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
409 KB
Volume
133
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Calculated inversion barrier of AsF3
โœ Dennis S. Marynick ๐Ÿ“‚ Article ๐Ÿ“… 1980 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 283 KB

The tnverslon barner of AsF3 has been calculated usmg SCF theory wth a moderately large basu set of Slater type orbltals, mcIudmg poIarlzation functions on the central atom. The caIcu!ated barner is = 1 I2 kcal/mole. The highest occupied molecular orbnal m planar AsF3 IS shown to have A; symmetry, r

A theoretical study of the inversion bar
โœ Larry A. Curtiss ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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.

Calculated inversion barriers and proton
โœ Cynthia A. Jolly; Fora Chan; Dennis S. Marynick ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 419 KB

The inversion barriers and proton affinities for trimethyl-and triphenyl-phosphine have been calculated using large basis set single-determinant ab initio calculations. The estimated inversion barrier for trimetbylphosphine was calculated to be 47.5 kcal/ mol, while the corresponding barrier in trip