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Semiclassical calculations of tunneling splitting in malonaldehyde

โœ Scribed by Sewell, Thomas D.; Guo, Yin; Thompson, Donald L.

Book ID
127210739
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
370 KB
Volume
103
Category
Article
ISSN
0021-9606

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๐Ÿ“œ SIMILAR VOLUMES

A full-dimensional semiclassical calcula
A full-dimensional semiclassical calculation of vibrational mode selectivity in the tunneling splitting in a planar model of malonaldehyde
โœ Yin Guo; Thomas D. Sewell; Donald L. Thompson ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 501 KB

A semiclassical method is used to treat proton tunneling in a planar model of malonaldehyde. Classical trajectories were calculated on a realistic potential-energy surface and WKB tunneling probabilities were calculated at turning points on the barrier separating the two equivalent potential wells.

Semiclassical demonstration of mode spec
Semiclassical demonstration of mode specificity in the tunneling splitting in a model of the malonaldehyde molecule
โœ Thomas D. Sewell; Donald L. Thompson ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 687 KB

A semiclassical model is used to calculate the tunneling splitting in a model of the malonaldehyde molecule to determine the extent to which mode-specific behavior might exist for malonaldehyde and other topologically similar systems. Ensembles of 2500 classical trajectories corresponding to various