Literature DB >> 19102521

Vibrational energy levels of CH5(+).

Xiao-Gang Wang1, Tucker Carrington.   

Abstract

We present a parallelized contracted basis-iterative method for calculating numerically exact vibrational energy levels of CH(5)(+) (a 12-dimensional calculation). We use Radau polyspherical coordinates and basis functions that are products of eigenfunctions of bend and stretch Hamiltonians. The bend eigenfunctions are computed in a nondirect product basis with more than 200x10(6) functions and the stretch functions are computed in a product potential optimized discrete variable basis. The basis functions have amplitude in all of the 120 equivalent minima. Many low-lying levels are well converged. We find that the energy level pattern is determined in part by the curvature and width of the valley connecting the minima and in part by the slope of the walls of this valley but does not depend on the height or shape of the barriers separating the minima.

Year:  2008        PMID: 19102521     DOI: 10.1063/1.3027825

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH.

Authors:  Robert Wodraszka; Tucker Carrington
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

2.  Tagging effects on the mid-infrared spectrum of microsolvated protonated methane.

Authors:  Alexander Esser; Harald Forbert; Dominik Marx
Journal:  Chem Sci       Date:  2017-12-21       Impact factor: 9.825

3.  On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity.

Authors:  János Sarka; Bill Poirier; Viktor Szalay; Attila G Császár
Journal:  Sci Rep       Date:  2020-03-17       Impact factor: 4.379

  3 in total

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