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Polarization functions and geometry optimization inab initiocalculations of the rotational barrier in hydrogen peroxide

✍ Scribed by John P. Ranck; Helge Johansen


Book ID
105034419
Publisher
Springer
Year
1972
Tongue
English
Weight
670 KB
Volume
24
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Optimization of molecular geometries in
✍ Th. Weller; D. KlΓΆpper; H.-J. KΓΆhler πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 197 KB

The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qua