Bibliographic Details
| Title: |
Computing vibrational energy levels of CH4 with a Smolyak collocation method. |
| Authors: |
Avila, Gustavo, Carrington Jr., Tucker |
| Source: |
Journal of Chemical Physics; 2017, Vol. 147 Issue 14, p1-10, 10p |
| Subject Terms: |
VIBRATIONAL redistribution (Molecular physics), COLLOCATION methods, KINETIC energy, HIERARCHICAL clustering (Cluster analysis), UNIVARIATE analysis |
| Abstract: |
In this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinatedependent coefficients). This is made possible by using (1) a pruned basis of products of univariate functions; (2) a Smolyak grid made from nested sequences of grids for each coordinate; (3) a collocation method that obviates the need to solve a generalized eigenvalue problem; (4) an efficient sequential transformation between the (nondirect product) grid and the (nondirect product) basis representations; and (5) hierarchical univariate functions that make it possible to avoid storing large intermediate vectors. The accuracy of the method is confirmed by computing 500 vibrational energy levels of methane. [ABSTRACT FROM AUTHOR] |
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| Database: |
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