An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules

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An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules	795 KB	Adobe Acrobat PDF	Read	Download
DOI Доступ к ресурсу на сайте издателя			10.1063/1.4913520

Title: An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules
Creator: Nikitin, Andrei V.
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Rey, Michaël
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Tyuterev, Vladimir G.
Date: 2015
DOI: 10.1063/1.4913520
Description: A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calculations would allow iterative optimization of the PES parameters using experimental data. In this work, we propose such a method applied to tetrahedral AB4 molecules for which a use of high symmetry is crucial for vibrational calculations. A symmetry-adapted contracted angular basis set for six redundant angles is introduced. Simple formulas using this basis set for explicit calculation of the angular matrix elements of KEO and PES are reported. The symmetric form (six redundant angles) of vibrational KEO without the sin(q)−2 type singularity is derived. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. A good basis set convergence for the calculations of vibrational levels of the CH4 molecule is demonstrated.

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collection(s): Физический факультет
Identifier: смотреть в электронном каталоге НБ ТГУ
Type: статьи в журналах
Source: Journal of chemical physics. 2015. Vol. 142, № 9. P. 094118-1-094118-13
Language: eng

Created: 17-04-2017

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Физический факультет An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules