A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment.

Abstract

A six-dimensional ab initio potential energy surface (PES) for H2-N2O which explicitly includes the symmetric and asymmetric vibrational coordinates Q1 and Q3 of N2O is calculated at the coupled-cluster singles and doubles with noniterative inclusion of connected triple level using an augmented correlation-consistent polarized-valence quadruple-zeta basis… (More)
DOI: 10.1063/1.4813527

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