Photolytic mechanisms of hydroxylamine.

ABSTRACT: The photodissociation of small molecules has been extensively studied because of the increase in environmental problems related to the atmosphere of the Earth. In this work, the photodissociation mechanisms of hydroxylamine (NH₂OH) as a model molecule in its lowest singlet-excited (S₁) state were systematically studied using the complete active space second-order perturbation theory (CASPT2) and transition state theory (TST). In particular, this study focused on nonradiative relaxation processes that convert the S₀ → S₁ excited-state molecule to its products in their respective electronic ground states. The potential energy curves obtained from relaxed scans suggest that O-H dissociation is the preferred process in the S₁ state. For th

SUBMITTER: Thisuwan J 

PROVIDER: S-EPMC9049913 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature