𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Semiclassical demonstration of mode specificity in the tunneling splitting in a model of the malonaldehyde molecule

✍ Scribed by Thomas D. Sewell; Donald L. Thompson

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
687 KB
Volume
193
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 degrees of mode-selective excitation were computed on the model potential-energy surface by Hutchinson. Tunneling was incorporated by using a combination of the "classical-plus-tunneling" model of Waite and Miller and a newer variant by Makri and Miller. The results indicate a sensitive dependence of the splitting on the initial conditions. Extension of the method to full-dimensional calculations is discussed.

πŸ“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
✍ Yin Guo; Thomas D. Sewell; Donald L. Thompson πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 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.

Vibrationβ€”rotation Hamiltonian of tetrah
Vibrationβ€”rotation Hamiltonian of tetrahedral molecules in the local-mode model
✍ Mark S. Child; Qingshi Zhu πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 231 KB

The stretching vibration-rotation Hamiltonian of tetrahedral molecules is derived in the local-mode model. The result shows that the effective rotational Hamiltonian of a local-mode state gives rise to symmetric-top rotational energy levels, which are quantitatively in good agreement with experiment

Sampling of volatile components using a
Sampling of volatile components using a PTV in the solvent split mode
✍ Herraiz, M. ;Reglero, G. ;Loyola, E. ;Herraiz, T. πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 390 KB πŸ‘ 1 views

Several packing materials were evaluated for their sampling performance with a cold programmed temperature vaporizing injector operated in the solvent split (solvent elimination) mode. Evaluations were made by comparing accuracy and precision of the data for mixtures of n-alkanes, ethyl esters, n-al