Miguel Angelo Fonseca de Souza

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MR-CISD, MR-CISD+Q, and MR-AQCC calculations have been performed on the minima and transition states (corresponding to intramolecular proton transfer between the protonation sites) of the ground state of protonated nitrosamine and N,N-dimethylnitrosamine. Our highest level results (MR-AQCC/cc-pVTZ) for the smaller system indicate that protonation on the N(More)
A number of model Diels-Alder (D-A) cycloaddition reactions (H2C=CH2 + cyclopentadiene and H2C=CHX + 1,3-butadiene, with X = H, F, CH3, OH, CN, NH2, and NO) were studied by static (transition state - TS and IRC) and dynamics (quasiclassical trajectories) approaches to establish the (a)synchronous character of the concerted mechanism. The use of static(More)
Complete active space self-consistent field (CASSCF) and multireference CI with singles and doubles (MR-CISD) calculations [including extensivity corrections, at MR-CISD+Q and multireference averaged quadratic coupled cluster (MR-AQCC) levels] have been performed to characterize the low-lying valence and the Rydberg states of 2H-tetrazole. The highest level(More)
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