Calculations of the energetics of silane–N2O2 exciplexes

Abstract

Calculations have been made on the enthalpies of the singlet and triplet N2O2 species generated from 2πNO + 4πNO, and the exciplexes which result from reaction of N2O2 with some methyl fluorosilanes. Both the ground-state singlet and the first excited triplet of the latter systems have been studied and are discussed in relation to the mechanism for the decomposition of NO after initial excitation with Hg(63P1) atoms.