Article ID Journal Published Year Pages File Type
5385043 Chemical Physics Letters 2010 6 Pages PDF
Abstract
► Prediction of new molecular species: HSeCl, HClSe, SeCl. ► Very reliable and accurate results to guide the experimental search and characterization of these species. ► The theoretical approach assesses the role of core-valence versus valence-only correlation on the calculated properties. ► Anharmonic corrections to the harmonic frequencies are determined at a very high-level of theory. ► The energetic profile should help interpret the reactions of H2Se with halogens in experiments to pump a HCl chemical laser.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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