Abstract
Molecular dynamics simulation of the vibrational relaxation of HCl and DCl in solution was carried out. It was shown that the frequency shifts and frequency modulations have larger values for HCl than for DCl. The electrostatic contribution to the solute–solvent interaction potential was dominant. Comparison with experimental results indicates that, although the potential function employed in this work reproduces the main structural and dynamical behaviour of the solute molecule, it should be improved to provide quantitative agreement with the experimental relaxation data.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
