TY - JOUR
T1 - Reconciling semiclassical and Bohmian mechanics. VI. Multidimensional dynamics
AU - Poirier, Bill
N1 - Funding Information:
This work was supported by a grant from The Welch Foundation (Grant No. D-1523) and by a Small Grant for Exploratory Research from the National Science Foundation (Grant No. CHE-0741321). The author wishes to express gratitude to Alon Faraggi, Yair Goldfarb, Marco Matone, Salvador Miret-Artés, Angel Sanz, Jeremy Schiff, David Tannor, and Robert Wyatt for many interesting discussions. Corey Trahan is especially acknowledged for being the first to write computer codes for the multidimensional stationary state bipolar decomposition, and for creating Fig. 1 .
PY - 2008
Y1 - 2008
N2 - In previous articles [J. Chem. Phys. 121, 4501 (2004); J. Chem. Phys. 124, 034115 (2006); J. Chem. Phys. 124, 034116 (2006); J. Phys. Chem. A 111, 10400 (2007); J. Chem. Phys. 128, 164115 (2008)] an exact quantum, bipolar wave decomposition, ψ= ψ+ + ψ-, was presented for one-dimensional stationary state and time-dependent wavepacket dynamics calculations, such that the components ψ± approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes or is wildly oscillatory. In this paper, both the stationary state and wavepacket dynamics theories are generalized for multidimensional systems and applied to several benchmark problems, including collinear H+ H2.
AB - In previous articles [J. Chem. Phys. 121, 4501 (2004); J. Chem. Phys. 124, 034115 (2006); J. Chem. Phys. 124, 034116 (2006); J. Phys. Chem. A 111, 10400 (2007); J. Chem. Phys. 128, 164115 (2008)] an exact quantum, bipolar wave decomposition, ψ= ψ+ + ψ-, was presented for one-dimensional stationary state and time-dependent wavepacket dynamics calculations, such that the components ψ± approach their semiclassical WKB analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes or is wildly oscillatory. In this paper, both the stationary state and wavepacket dynamics theories are generalized for multidimensional systems and applied to several benchmark problems, including collinear H+ H2.
UR - http://www.scopus.com/inward/record.url?scp=50849115126&partnerID=8YFLogxK
U2 - 10.1063/1.2969102
DO - 10.1063/1.2969102
M3 - Article
C2 - 19044814
AN - SCOPUS:50849115126
SN - 0021-9606
VL - 129
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 8
M1 - 084103
ER -