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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
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Affiliations:
1 Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061, USA
a) Electronic mail: Bill.Poirier@ttu.edu.
J. Chem. Phys. 135, 094306 (2011)
/content/aip/journal/jcp/135/9/10.1063/1.3630922
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/9/10.1063/1.3630922

## Figures

FIG. 1.

Effective 1D radial potentials for Ne3 (or any L-J trimer) in Jacobi coordinates, computed using phase space optimization criterion of Eq. (9): (a) V r (r); (b) V R (R). Dimensionless units are employed, i.e., ε for energy (vertical axis), and σ for length (horizontal axis). The formation and breaking of various Ne–Ne bonds is indicated.

FIG. 2.

Selected computed vibrational (J = 0) wavefunctions for Ne3, plotted in hyperspherical coordinates, with ρ fixed at the equilibrium value, ρ = ρ m . (a)–(d) States whose wavefunctions exhibit totally symmetric six-fold azimuthal symmetry, i.e., the physically existing states. For comparison, two computed states whose wavefunctions do not exhibit this symmetry are shown in (e) and (f).

FIG. 3.

Selected computed vibrational (J = 0) wavefunctions for Ne3, plotted in Jacobi coordinates, as a function of R and cos (θ), with r fixed at the equilibrium value, r = r m . All states indicated except the ground state [(a), v = 0] exhibit significant probability at collinear geometries.

FIG. 4.

Selected computed vibrational (J = 0) wavefunctions for Ne3 (same as in Fig. 2), plotted in Jacobi coordinates, as a function of r and R, with θ fixed at the equilibrium value, θ = 90° (isosceles triangle geometries). All states indicated except the ground state [(a), v = 0] exhibit significant delocalization.

FIG. 5.

Energy level diagram for all computed physical and non-physical bound rovibrational states of Ne3, for J = 0–3: (a) J = 0 and 1; (b) J = 2 and 3. Energies are in units of ε. All G4 (C2v ) irreps are represented.

FIG. 6.

Selected computed rovibrational (J = 6) wavefunctions for Ne3, plotted in hyperspherical coordinates, with ρ fixed at the equilibrium value, ρ = ρ m . Each plot represents a sum over all Jacobi-coordinate K contributions. All states exhibit totally symmetric six-fold azimuthal symmetry, as required.

FIG. 7.

Selected computed rovibrational (J = 12) wavefunctions for Ne3, plotted in hyperspherical coordinates, with ρ fixed at the equilibrium value, ρ = ρ m . Each plot represents a sum over all Jacobi-coordinate K contributions. All states exhibit totally symmetric six-fold azimuthal symmetry, as required.

## Tables

Table I.

Lennard-Jones and basis set parameters for Ne3 calculations.

Table II.

Comparison of the bound vibrational (J = 0) energy levels of Ne3, computed using the same pair-wise Lennard-Jones PES. The energies are in cm−1, relative to the Ne + Ne + Ne atomic dissociation threshold. Previous calculations (last three columns) used a slightly larger, isotope-averaged mass value.

Table III.

All bound rovibrational energy levels of Ne3, for J = 1, 2, and 3, in units of ε (see Table I), up to Ne + Ne2 dissociation threshold (−0.5668ε), computed using pair-wise Lennard-Jones PES. The energies with superscript “a” denote states whose totally symmetric irrep characterization is questionable.

Table IV.

All bound rovibrational energy levels of Ne3, for J = 4, 5, and 6, in units of ε (see Table I), up to Ne + Ne2 dissociation threshold (−0.5668ε), computed using pair-wise Lennard-Jones PES. The energies with superscript “a” denote states whose totally symmetric irrep characterization is questionable.

Table V.

All bound rovibrational energy levels of Ne3, for J = 7, 8, and 9, in units of ε (see Table I), up to Ne + Ne2 dissociation threshold (−0.5668ε), computed using pair-wise Lennard-Jones PES. The energies with superscript “a” denote states whose totally symmetric irrep characterization is questionable.

Table VI.

All bound rovibrational energy levels of Ne3, for J = 10, 11, and 12, in units of ε (see Table I), up to Ne + Ne2 dissociation threshold (−0.5668ε), computed using pair-wise Lennard-Jones PES. The energies with superscript “a” denote states whose totally symmetric irrep characterization is questionable.

Table VII.

K assignments for the J = 0–3 rovibrational states associated with the ground vibrational state, v = 0, and the first excited vibrational state, v = 1. Energies are in units of ε.

/content/aip/journal/jcp/135/9/10.1063/1.3630922
2011-09-02
2014-04-24

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