Year: 2010
Title: Comparison of methods for solving the vibrational Schrödinger equation in the course of sequential Monte-Carlo-quantum mechanical treatment of hydroxide ion hydration
Author: Petreska, Jasmina
Author: Pejov, Ljupco
Abstract: 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.
Publisher: Society of Chemists and Technologists of Macedonia
Relation: Macedonian Journal of Chemistry and Chemical Engineering
Identifier: oai:repository.ukim.mk:20.500.12188/14901
Identifier: http://hdl.handle.net/20.500.12188/14901Identifier: 29
Identifier: 2
