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http://hdl.handle.net/20.500.12188/14901
Title: | Comparison of methods for solving the vibrational Schrödinger equation in the course of sequential Monte-Carlo-quantum mechanical treatment of hydroxide ion hydration | Authors: | Petreska, Jasmina Pejov, Ljupco |
Issue Date: | 15-Dec-2010 | Publisher: | Society of Chemists and Technologists of Macedonia | Journal: | Macedonian Journal of Chemistry and Chemical Engineering | Abstract: | <jats:p>Three numerical methods were applied to compute the anharmonic O–H stretching vibrational frequencies of the free and aqueous hydroxide ion on the basis of one-dimensional vibrational potential energies computed at various levels of theory: i) simple Hamiltonian matrix diagonalization technique, based on representation of the vibrational potential in Simons-Parr-Finlan (SPF) coordinates, ii) Numerov algorithm and iii) Fourier grid Hamiltonian method (FGH).Considering the Numerov algorithm as a reference method, the diagonalization technique performs remarkably well in a very wide range of frequencies and frequency shifts (up to 300 cm–1). FGH method, on the other hand, though showing a very good performance as well, exhibits more significant (and non-uniform) discrepancies with the Numerov algorithm, even for rather modest frequency shifts.</jats:p> | URI: | http://hdl.handle.net/20.500.12188/14901 |
Appears in Collections: | Faculty of Natural Sciences and Mathematics: Journal Articles |
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File | Description | Size | Format | |
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XIII_1689.pdf | J. Petreska, L. Pejov, Comparison of methods for solving the vibrational schrödinger equation in the course of sequential Monte-Carlo-quantum mechanical treatment of hydroxide ionhydration, Macedonian Journal of Chemistry and Chemical Engineering, 29(2), 203–213 (2010). | 709.31 kB | Adobe PDF | View/Open |
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