anharmonic approximation

The Display of Intermolecular Interaction in Uracil Dimmers

Authors: El’kin M. D., Dzhalmukhambetova E. A., Grechuhina O. N.

The model calculations of possible uracil dimmers vibration spectra by density functional method done. The intermolecular interaction mechanism have been by using ab initio quantum calculations of geometrical parameters and adiabatic potentials proposed.

Interpretation of IR and Raman Spectra of Albumin

Authors: Ten G. N., Gerasimenko A. Y., Shcherbakova N. Е., Baranov V. I.

Object and purpose of work: The subject of the study is bovine serum albumin (BSA). The aim of the work is to give an interpretation of the vibrational spectra of BSA aqueous solution in the region of ~1700–600 cm– 1. Methods: In this regard the experimental measurement of the IR and Raman spectra of BSA and the calculation of vibrational spectra of zwitterionic ion forms 20 amino acids and their dipeptides were carried out. The effect of anharmonicity and intermolecular interaction (IMI) on the vibrational spectra of amino acids was considered.