Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5385043 | Chemical Physics Letters | 2010 | 6 Pages |
Abstract
⺠Prediction of new molecular species: HSeCl, HClSe, SeCl. ⺠Very reliable and accurate results to guide the experimental search and characterization of these species. ⺠The theoretical approach assesses the role of core-valence versus valence-only correlation on the calculated properties. ⺠Anharmonic corrections to the harmonic frequencies are determined at a very high-level of theory. ⺠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
Authors
Willian Hermoso, Fernando R. Ornellas,