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A quantum mechanical study of the geometry of two molecules related to vitamin a

โœ Scribed by J. Langlet; H. Van Der Meer


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
550 KB
Volume
10
Category
Article
ISSN
0022-2860

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๐Ÿ“œ SIMILAR VOLUMES


Geometry, force field, and fundamental f
โœ Xuefeng Zhou; Ruifeng Liu ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 401 KB

Geometries of both cis-and trans-4a,4b-dihydrophenanthrene are optimized by restricted Hartree-Fock method with 4-21G basis. At this level of theory, the trans-conformer is predicted 8.0 kcal/mol lower in energy than the cis one. The quadratic force field of the trans-conformer obtained from empiric