Abstract

In this work a new experimental approach to reveal and study the water intermediates with the gas species in condensed phase at ambient temperature by IR spectral technique is presented. It has been established that the complexes between water molecule and ammonia as well as carbon dioxide in KBr matrix can be formed. Ab initio calculations in terms of density functional theory (DFT) at B3LYP/6-311++G(2d,2p) level allowed us to conclude that this binding is accompanied by the hydrogen atom transfer from water to partner molecule.

Key words: Water intermediates, ammonia, carbon dioxide, hydrogen bond, FTIR spectroscopy, DFT calculation.