TY - JOUR
T1 - Fully quantum rovibrational calculation of the He(H2) bound and resonance states
AU - Xiao, Yingsheng
AU - Poirier, Bill
PY - 2006/4/27
Y1 - 2006/4/27
N2 - In a recent paper [J. Chem. Phys. 2005, 122, 124318], a full-dimensional quantum method, designed to efficiently compute the rovibrational states of triatomic systems with long-range interactions, was applied to the benchmark Li-(H2) ion-molecule system. The method incorporates several key features in order to accurately represent the rovibrational Hamiltonian using only modestly sized basis sets: (1) exact analytical treatment of Coriolis coupling; (2) a single bend-angle basis for all rotational states; (3) phase space optimization of the vibrational basis; (4) G4 symmetry adaptation of the rovibrational basis. In this paper, the same methodology is applied for the first time to a van der Waals complex system, He(H2). As in the Li-(H2) study, all of the rovibrational bound states, and a number of resonance states, are computed to very high accuracy (1/10 000 of a wavenumber or better). Three different isotopologues are considered, all of which are found to have a single bound state with a very low binding energy. Several extremely long-lived Feshbach resonances are also reported.
AB - In a recent paper [J. Chem. Phys. 2005, 122, 124318], a full-dimensional quantum method, designed to efficiently compute the rovibrational states of triatomic systems with long-range interactions, was applied to the benchmark Li-(H2) ion-molecule system. The method incorporates several key features in order to accurately represent the rovibrational Hamiltonian using only modestly sized basis sets: (1) exact analytical treatment of Coriolis coupling; (2) a single bend-angle basis for all rotational states; (3) phase space optimization of the vibrational basis; (4) G4 symmetry adaptation of the rovibrational basis. In this paper, the same methodology is applied for the first time to a van der Waals complex system, He(H2). As in the Li-(H2) study, all of the rovibrational bound states, and a number of resonance states, are computed to very high accuracy (1/10 000 of a wavenumber or better). Three different isotopologues are considered, all of which are found to have a single bound state with a very low binding energy. Several extremely long-lived Feshbach resonances are also reported.
UR - http://www.scopus.com/inward/record.url?scp=33646436445&partnerID=8YFLogxK
U2 - 10.1021/jp056285p
DO - 10.1021/jp056285p
M3 - Article
C2 - 16623478
AN - SCOPUS:33646436445
SN - 1089-5639
VL - 110
SP - 5475
EP - 5480
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 16
ER -