6533b82efe1ef96bd1293c1b
RESEARCH PRODUCT
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere
Ofelia Beatriz OñaAlfonso Saiz-lopezDiego Ricardo AlcobaJuan Z. DávalosDaniel Roca-sanjuánJosep M. OlivaSebastian P. SitkiewiczRafael Notariosubject
Physics010504 meteorology & atmospheric sciencesField (physics)Ciencias FísicasAb initioGeneral Physics and Astronomy//purl.org/becyt/ford/1.3 [https]-010402 general chemistry01 natural sciences0104 chemical sciences//purl.org/becyt/ford/1 [https]AstronomíaAb initio quantum chemistry methodsQuantum mechanicsAtmospheric chemistryMoleculePhysical and Theoretical ChemistryPerturbation theoryAtomic physicsSpin (physics)CIENCIAS NATURALES Y EXACTAS0105 earth and related environmental sciencesInterhalogendescription
The electronic states of atmospheric relevant molecules IBr and HgBr are reported, within the UV-Vis spectrum range (170nm≤λphoton≤600 nm) by means of the complete-active-space self-consistent field/multi-state complete-active-space second-order perturbation theory/spin-orbit restricted-active-space state-interaction (CASSCF/MS-CASPT2/SO-RASSI) quantum-chemical approach and atomic-natural-orbital relativistic-correlation-consistent (ANO-RCC) basis sets. Several analyses of the methodology were carried out in order to reach converged results and therefore to establish a highly accurate level of theory. Good agreement is found with the experimental data with errors not higher than around 0.1 eV. The presented analyses shall allow upcoming studies aimed to accurately determine the absorption cross sections of interhalogen molecules and compounds with Hg that are relevant to better comprehend the photochemical processes taking place in the atmosphere.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-12-01 |