Numeric kinetic energy operators for molecules in polyspherical coordinates
Generalized curvilinear coordinates, as, e.g., polyspherical coordinates, are in general better adapted to the resolution of the nuclear Schrödinger equation than rectilinear ones like the normal mode coordinates. However, analytical expressions of the kinetic energy operators (KEOs) for molecular...
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
June 2012
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| In: |
The journal of chemical physics
Year: 2012, Jahrgang: 136, Heft: 23 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4729536 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4729536 Verlag, Volltext: https://aip.scitation.org/doi/10.1063/1.4729536 
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| Verfasserangaben: | Keyvan Sadri, David Lauvergnat, Fabien Gatti, and Hans-Dieter Meyer |
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| 520 | |a Generalized curvilinear coordinates, as, e.g., polyspherical coordinates, are in general better adapted to the resolution of the nuclear Schrödinger equation than rectilinear ones like the normal mode coordinates. However, analytical expressions of the kinetic energy operators (KEOs) for molecular systems in polyspherical coordinates may be prohibitively complicated for large systems. In this paper we propose a method to generate a KEO numerically and bring it to a form practicable for dynamical calculations. To examine the new method we calculated vibrational spectra and eigenenergies for nitrous acid (HONO) and compare it with results obtained with an exact analytical KEO derived previously [F. Richter, P. Rosmus, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 120, 6072 (2004)]. In a second example we calculated π → π* photoabsorption spectrum and eigenenergies of ethene (C2H4) and compared it with previous work [M. R. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer, Chem. Phys. 338, 186 (2007)]. In this ethene study the dimensionality was reduced from 12 to 6 by freezing six internal coordinates. Results for both molecules show that the proposed method for obtaining an approximate KEO is reliable for dynamical calculations. The error in eigenenergies was found to be below 1 cm−1 for most states calculated. | ||
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