Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

Autor: Glauco F. Bauerfeldt, Vanessa C. de Medeiros, Elizete Ventura, Railton B. de Andrade, Silmar A. do Monte, Mario Barbatti, Gessenildo Pereira Rodrigues

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩
Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4844-4855. ⟨10.1021/acs.jctc.8b00457⟩

WOS:000444792700029; International audience; For the first time, high-level multireference electronic structure calculations have been performed to study the photochemistry of CF3Cl, allowing a comprehensive interpretation and assignment of experimen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65a8ab2b0d6b9d09928f17c252700821
https://doi.org/10.1021/acs.jctc.8b00457

Photochemistry of CF

Autor: Vanessa C, de Medeiros, Railton B, de Andrade, Gessenildo, P Rodrigues, Glauco F, Bauerfeldt, Elizete, Ventura, Mario, Barbatti, Silmar A, do Monte

Publikováno v: Journal of chemical theory and computation. 14(9)

For the first time, high-level multireference electronic structure calculations have been performed to study the photochemistry of CF

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d3101b1b07e37c7005049c1baa4b4fbf
https://pubmed.ncbi.nlm.nih.gov/30080978

CASSCF and MR–CISD study of the n−4s and n−4pe Rydberg states of the CF3Cl

Autor: Vanessa C. de Medeiros, Silmar A. do Monte, Elizete Ventura

Publikováno v: Chemical Physics Letters. 546:30-33

The low-lying n−4s (S2 and T2) and n−4pe (S3 and T3) Rydberg states of the CF3Cl have been studied at the CASSCF, MR–CISD, MR–CISD + Q and MR–AQCC levels using the mixed aug–cc–pVDZ/d–aug–cc–pVDZ and aug′–cc–pVTZ/d′–aug�

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3abff15b4636926d1a23c977028cc688