TY - JOUR
T1 - Rovibrational bound states of the Ar2Ne complex
AU - Yang, Benhui
AU - Poirier, Bill
N1 - Funding Information:
This work was largely supported by both a research grant (CHE-1012662) and a CRIF MU instrumentation grant (CHE-0840493) from the National Science Foundation. Additional support from The Robert A. Welch Foundation (D-1523) is also acknowledged. We also gratefully acknowledge the following entities for providing access and technical support for their respective computing clusters: the Texas Tech University High Performance Computing Center, for use of the Hrothgar facility; NSF CHE-0840493 and the Texas Tech University Department of Chemistry and Biochemistry, for use of the Robinson cluster; Carlos Rosales-Fernandez and the Texas Advanced Computing Center, for use of the Lonestar facility. Calculations presented in this paper were performed using the ScalIT suite of parallel codes.
PY - 2013/2
Y1 - 2013/2
N2 - We report exact quantum dynamics calculations of the eigenstate energy levels for the bound rovibrational states of the Ar2Ne complex, across the range of J values for which such states are observed (J = 0-35). All calculations have been carried out using the ScalIT suite of parallel codes. These codes employ a combination of highly efficient methods, including phase-space optimized discrete variable representation, optimal separable basis, and preconditioned inexact spectral transform (PIST) methods, together with an effective massive parallelization scheme. The Ar2Ne energy levels were computed using a pair-wise Aziz potential plus a three-body correction, in Jacobi co-ordinates. Effective potentials for the radial co-ordinates are constructed, which reveal important physical insight into the two distinct dissociation pathways, Ar2Ne → NeAr + Ar and Ar2Ne → Ar2 + Ne. A calculation of the bound vibrational (J = 0) levels, computed using the Tang-Toennies potential, is also performed for comparison with results from the previous literature.
AB - We report exact quantum dynamics calculations of the eigenstate energy levels for the bound rovibrational states of the Ar2Ne complex, across the range of J values for which such states are observed (J = 0-35). All calculations have been carried out using the ScalIT suite of parallel codes. These codes employ a combination of highly efficient methods, including phase-space optimized discrete variable representation, optimal separable basis, and preconditioned inexact spectral transform (PIST) methods, together with an effective massive parallelization scheme. The Ar2Ne energy levels were computed using a pair-wise Aziz potential plus a three-body correction, in Jacobi co-ordinates. Effective potentials for the radial co-ordinates are constructed, which reveal important physical insight into the two distinct dissociation pathways, Ar2Ne → NeAr + Ar and Ar2Ne → Ar2 + Ne. A calculation of the bound vibrational (J = 0) levels, computed using the Tang-Toennies potential, is also performed for comparison with results from the previous literature.
KW - DVR
KW - Rare gas cluster
KW - bound rovibrational spectrum
KW - effective potential
UR - http://www.scopus.com/inward/record.url?scp=84873938726&partnerID=8YFLogxK
U2 - 10.1142/S0219633612501076
DO - 10.1142/S0219633612501076
M3 - Article
AN - SCOPUS:84873938726
VL - 12
JO - Journal of Theoretical and Computational Chemistry
JF - Journal of Theoretical and Computational Chemistry
SN - 0219-6336
IS - 1
M1 - 1250107
ER -