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Rovibrational bound states of neon trimer: Quantum dynamical calculation of all eigenstate energy levels and wavefunctions

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10.1063/1.3630922

### Abstract

Exact quantum dynamics calculations of the eigenstate energy levels and wavefunctions for all bound rovibrational states of the Ne_{3} trimer (*J* = 0–18) have been performed 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 methods, together with an effective massive parallelization scheme. The Ne_{3} energy levels and wavefunctions were computed using a pair-wise Lennard-Jones potential. Jacobi coordinates were used for the calculations, but to identify just those states belonging to the totally symmetric irreducible representation of the G_{12} complete nuclear permutation-inversion group, wavefunctions were plotted in hyperspherical coordinates. “Horseshoe” states were observed above the isomerization barrier, but the horseshoe localization effect is weaker than in Ar_{3}. The rigid rotor model is found to be applicable for only the ground and first excited vibrational states at low *J*; fitted rotational constant values are presented.

© 2011 American Institute of Physics

Received 06 June 2011
Accepted 10 August 2011
Published online 02 September 2011

Acknowledgments: This work was conducted in two stages. The first stage, conducted in 2004–2005, was largely supported by the Office of Advanced Scientific Computing Research, Mathematical, Information, and Computational Sciences Division of the US Department of Energy under Contract No. DE-FG03-02ER25534. The second stage, conducted in 2010–2011, was largely supported by both a research grant (Grant No. CHE-0741321) and a CRIF MU instrumentation grant (Grant No. 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 Jazz Linux Cluster Group of the Mathematics and Computer Science Division at Argonne National Laboratory, for use of the Jazz facility; the Texas Tech University High Performance Computing Center, for use of the Hrothgar facility; Junkai Xie, 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.

Article outline:

I. INTRODUCTION

II. THEORETICAL AND COMPUTATIONAL DETAILS

A. Coordinate systems and basis sets

B. *ScalIT* codes and numerical algorithms

C. Potential energy surface and effective potentials

III. RESULTS AND DISCUSSION

A. Numerical performance

B. Benchmark calculations for vibrational states:*J* = 0

C. Bound rovibrational states: *J* = 0–12

IV. SUMMARY AND CONCLUDING DISCUSSION

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2011-09-02

2014-04-24

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