Computational Aspects of the Modelling of Vibrational Properties of Gases, Liquids and Solids

摘要

Vibrational spectroscopy is a particularly powerful tool for non-destructive characterisation of molecular systems. Besides routine analysis in a wide range of domains (food science, archaeology, astrophysics, medicine), numerous applications in molecular science, such as speciation, conformational analysis, molecular design and reactivity monitoring, can be based on the modelling of vibrational effects. In recent years computational chemistry provides powerful tools for the modelling of such properties in the gas, liquid and solid phase although anharmonicity, resonances, environmental and dynamic effects render the problem nontrivial.