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

Macedonian Journal of Chemistry and Chemical Engineering

Ljupco Pejov¹  Jasmina Petreska¹ 

[1] Institute of Chemistry, Faculty of Natural Sciences and Methematics, Ss. Cyril and Methodius University, Arhimedova 5, P.O. Box 162, 1000 Skopje;

关键词: 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;   

DOI  :  10.20450/mjcce.2010.167

来源: DOAJ

【 授权许可】

Unknown