Rotationally inelastic collisions of fulminic acid (HCNO) by He atom at low temperature

Abstract

Rotational excitation cross sections and rate coefficients for the inelastic collision of HCNO by He atom are computed at low temperature. To perform this, an interaction potential energy surface of the HCNO(X1Σ+)–He(1S) van der Waals complex is obtained at the CCSD(T)/aug-cc-pVQZ level of theory. This potential presents a well depth of about 64.14cm−1 below the HCNO–He dissociation limit. The cross sections are obtained in the close coupling scheme and rate coefficients inferred by averaging the cross sections over a Maxwell–Boltzmann velocity distribution. A propensity towards ΔJ=1 transitions is observed.