Comparison of methods for solving the vibrational Schrödinger equation in the course of sequential Monte-Carlo-quantum mechanical treatment of hydroxide ion hydration

Autor:	Jasmina Petreska, Ljupco Pejov
Jazyk:	angličtina
Rok vydání:	2010
Předmět:	hydroxide ion ionic water solutions solvation hydrogen bonds intermolecular interactions anharmonic o–h vibrational frequency shifts monte-carlo simulation fourier grid hamiltonian method numerov algorithm diagonalization of hamiltonian matrix Chemical engineering TP155-156 Biochemistry QD415-436
Zdroj:	Macedonian Journal of Chemistry and Chemical Engineering, Vol 29, Iss 2, Pp 203-213 (2010)
Druh dokumentu:	article
ISSN:	1857-5552 1857-5625
DOI:	10.20450/mjcce.2010.167
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/af455e8da6cd4636b2a9ced4e2e184ac Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF