Computation Vibration Spectroscopy as a Tool for Investigation of Complicated Systems

V.Khavryutchenko1,2

1Computation Chemistry Group, Kiev, Ukraine

2Institute Sorbtion and Problem of Endoecology, National Academy of Science of Ukraine, Ukraine, Kiev, General Naumov str. 13, 03164, Ukraine

Abstract

Short overview for the computation vibration spectroscopy methodology has been done. The main features of the used methods to compute parameters for complete vibration spectra, including inelastic neutron spectroscopy, infrared and Raman, has been described, too. Matrix method to solve inverted vibration problem, its limitation and modifications are discussed. All these algorithms are implemented into software called ''COSPECO''.