TY - JOUR
T1 - Analytical treatment of Coriolis coupling for three-body systems
AU - Poirier, Bill
N1 - Funding Information:
This work was supported by awards from The Welch Foundation (D-1523) and Research Corporation. Acknowledgment is also made to the donors of The Petroleum Research Fund, administered by the American Chemical Society, and to the Office of Advanced Scientific Computing Research, Mathematical, Information, and Computational Sciences Division of the US Department of Energy under contract DE-FG03-02ER25534. The author also wishes to express gratitude to Tucker Carrington, Jr., and Pierre-Nicholas Roy, for interesting discussions. This paper is dedicated to the memory of Gert Billing.
PY - 2005/1/31
Y1 - 2005/1/31
N2 - In a previous article [J. Chem. Phys. 108 (1998) 5216], an efficient method was presented for performing "exact" quantum calculations for the three-body rovibrational Hamiltonian, within the helicity-conserving approximation. This approach makes use of a certain three-body "effective potential," enabling the same bend angle basis set to be employed for all values of the rotational quantum numbers, J, K and M. In the present work, the method is extended to incorporate Coriolis coupling, for which the relevant matrix elements are derived exactly. These can be used to solve the full three-body rovibrational problem, in the standard Jacobi coordinate vector embedding. Generalization of the method for coupled kinetic energy operators arising from other coordinate systems, embeddings, and/or system sizes, is also discussed.
AB - In a previous article [J. Chem. Phys. 108 (1998) 5216], an efficient method was presented for performing "exact" quantum calculations for the three-body rovibrational Hamiltonian, within the helicity-conserving approximation. This approach makes use of a certain three-body "effective potential," enabling the same bend angle basis set to be employed for all values of the rotational quantum numbers, J, K and M. In the present work, the method is extended to incorporate Coriolis coupling, for which the relevant matrix elements are derived exactly. These can be used to solve the full three-body rovibrational problem, in the standard Jacobi coordinate vector embedding. Generalization of the method for coupled kinetic energy operators arising from other coordinate systems, embeddings, and/or system sizes, is also discussed.
UR - http://www.scopus.com/inward/record.url?scp=8544226919&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2004.03.022
DO - 10.1016/j.chemphys.2004.03.022
M3 - Article
AN - SCOPUS:8544226919
SN - 0301-0104
VL - 308
SP - 305
EP - 315
JO - Chemical Physics
JF - Chemical Physics
IS - 3 SPEC.ISS.
ER -