A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70044
Abstract: The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration… read more here.
Keywords: states four; singlet; lowest lying; singlet triplet ... See more keywords
Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O2 ↔ HO + O Reaction.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00291
Abstract: A new and more accurate diabatic potential energy matrix (DPEM) is developed for the two lowest-lying electronic states of HO2, covering both the strong interaction region and reaction asymptotes. The ab initio calculations were performed… read more here.
Keywords: two lowest; potential energy; energy; lowest lying ... See more keywords