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Full-dimensional quantum calculations of the vibrational states of
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10.1063/1.4797464
/content/aip/journal/jcp/138/12/10.1063/1.4797464
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4797464

Figures

Image of FIG. 1.
FIG. 1.

The Jacobi coordinates for AB-ECD system. R is the distance from the center-of-mass of AB to the center-of-mass of ECD, r 1 is the bond distance of AB, r 2 is the distance between E and the center-of-mass of CD, r 3 is the bond distance of CD, A 1 is the bending angle between R and r 1, A 2 is the bending angle between R and r 2, A 3 is the bending angle between r 2 and r 3, B 1 is the torsion angle around R and B 2 is the torsion angle around r 2.

Image of FIG. 2.
FIG. 2.

One-dimensional probability distribution functions of the ground state wave function of along R, r2, and B1.

Image of FIG. 3.
FIG. 3.

Cuts through the wave functions of the first five vibrationally excited states of the ion. Other coordinates are fixed at DVR points with maximum amplitude of the corresponding one-dimensional wave function. Contours are from 20% to 80% of the maximum amplitude with an interval of 20%. The red (blue) curves enclose regions of positive (negative) amplitude.

Image of FIG. 4.
FIG. 4.

Cuts through the wave functions of the sixth to tenth vibrationally excited states of the ion. Other coordinates are fixed at DVR points with maximum amplitude of the corresponding one-dimensional wave function. Contours are from 20% to 80% of the maximum amplitude with an interval of 20%. The red (blue) curves enclose regions of positive (negative) amplitude.

Tables

Generic image for table
Table I.

Numerical parameters used in the full-dimensional quantum bound state calculations of and its isotopic variants. The range of B 1 can be reduced from [0, 2π] to [0, π] according to the space inversion symmetry of the whole system. (Atomic units are used unless stated otherwise.)

Generic image for table
Table II.

Convergence of the vibrational energies (in cm−1) of with respect to basis/grid number. The angular basis number are first tested in a five-dimensional (5D) model, in which all the radial coordinates are fixed at the global minimum of the PES. Then, the radial basis number are tested in the full-dimensional (FD) model.

Generic image for table
Table III.

Convergence of the ZPE values (in cm−1) of with respect to basis/grid number.

Generic image for table
Table IV.

Comparison of zero point energy (ZPE) values of and its isotopic variants with other theoretical results. (The ZPE values are in cm−1 and relative to the potential minimum. In H4D+ and D4H+, the D and H atom, respectively, is in between the two diatoms.)

Generic image for table
Table V.

Vibrational energies of the first 10 excited states of with total angular momentum J = 0 with the corresponding ZPE as a reference (in cm−1). The intermolecular vibrational quantum numbers (n str , n hop , n tor ) denote the H2 stretch, the shared-proton hopping, and the out-of-plane torsion, respectively.

Generic image for table
Table VI.

Comparison of the ground-state torsional splitting, the fundamental of , and the first overtone of the torsion mode with other theoretical results (in cm−1).

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/content/aip/journal/jcp/138/12/10.1063/1.4797464
2013-03-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Full-dimensional quantum calculations of the vibrational states of H5+
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4797464
10.1063/1.4797464
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