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Mechanisms for N 3 formation in radiated solid nitrogen: Computational predictions including excited electronic states
Author(s) -
Silva Mateus Xavier,
Belchior Jadson Cláudio,
Galvão Breno Rodrigues Lamaghere
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26562
Subject(s) - excited state , nitrogen atom , chemistry , potential energy , atomic physics , electronic structure , atom (system on chip) , excited electronic state , computational chemistry , physics , computer science , organic chemistry , group (periodic table) , embedded system
Abstract A computational investigation of the azide radical formation from two N 2 molecules was carried out employing the CASSCF and MRCI electronic structure methods. Potential energy curves were built considering various electronic excited states along proposed reaction coordinates. Reaction paths with C 2v and C s symmetries were considered and energy barriers were estimated, as well as intersections between key electronic states were found. A possible reaction mechanism is suggested involving a nitrogen atom abstraction to produce linear N 3 . The distinction between N 3 formed by UV radiated ices and other sources of energy is presented and rationalized. Among other results, we predict that the N 3 radical can react barrierlessly with N( 2 D) atoms, yielding N 2 + N 2 products.