Abstract

Theoretical calculations at the B3LYP/aug-cc-pVQZ level are performed on ternary clusters of water, hydrogen chloride and nitric acid to predict their IR and MW spectra. The main IR spectral features and their changes in a set of 15 selected clusters are analyzed in terms of the different hydrogen bonding characteristics of the aggregates. The formation of these clusters in laboratory experiments and their possible identification based on their infrared and microwave spectral properties are discussed. Based on a calculation of the Gibbs free-energy of formation of the clusters from their monomers, the population distribution of the molecules at atmospherically relevant temperatures is evaluated, and the IR spectra of the composed mixture are predicted. The variations of specific spectral features with temperature are assessed, and the possible observation of these features is proposed as a means to detect the existence of these clusters, as well as an indication of the temperature of the corresponding atmospheric sample.

Full Text
Paper version not known

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 call

Disclaimer: 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.