TY - JOUR
T1 - Semiclassical tunneling splittings for arbitrary vibrational states in multidimensional double wells
AU - Kay, Kenneth G.
N1 - Publisher Copyright:
© 2018 Author(s).
PY - 2018/10/14
Y1 - 2018/10/14
N2 - A semiclassical theory developed in a previous paper [K. G. Kay, Phys. Rev. A 96, 042116 (2017)] is applied to calculate tunneling splittings for arbitrary vibrational states of model two-dimensional double-well systems. Cases in which the classical dynamics for the wells is chaotic, mixed, and regular are considered. A perturbative treatment, based on the condition of small tunneling amplitudes, is found to be sufficiently accurate for the cases studied and is applied for most of the calculations. Treatments that approximate certain imaginary-time trajectories in the classically forbidden region by linearization about a variety of judiciously selected reference trajectories yield good results for all systems treated. These calculations can be greatly simplified by approximating all imaginary-time trajectories as linearizations about a single reference trajectory. A simple way to determine optimal reference trajectories for this purpose is presented. It is found that their use yields splittings of satisfactory accuracy for the cases studied.
AB - A semiclassical theory developed in a previous paper [K. G. Kay, Phys. Rev. A 96, 042116 (2017)] is applied to calculate tunneling splittings for arbitrary vibrational states of model two-dimensional double-well systems. Cases in which the classical dynamics for the wells is chaotic, mixed, and regular are considered. A perturbative treatment, based on the condition of small tunneling amplitudes, is found to be sufficiently accurate for the cases studied and is applied for most of the calculations. Treatments that approximate certain imaginary-time trajectories in the classically forbidden region by linearization about a variety of judiciously selected reference trajectories yield good results for all systems treated. These calculations can be greatly simplified by approximating all imaginary-time trajectories as linearizations about a single reference trajectory. A simple way to determine optimal reference trajectories for this purpose is presented. It is found that their use yields splittings of satisfactory accuracy for the cases studied.
UR - http://www.scopus.com/inward/record.url?scp=85054879466&partnerID=8YFLogxK
U2 - 10.1063/1.5047830
DO - 10.1063/1.5047830
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C2 - 30316283
AN - SCOPUS:85054879466
SN - 0021-9606
VL - 149
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 14
M1 - 144108
ER -