Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3CNO3

Abstract

Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface (PES) is performed for H3 CNO3 using the Scaled Hypersphere Search-Anharmonic Downward Distortion Following (SHS-ADDF) method. The molecular formula of H3 CNO3 includes functional groups of CH3 , OH, NH2 , COOH, NO, NO2 , and NO3 , which are very… (More)
DOI: 10.1002/jcc.24732

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