Development of a potential energy surface for the O₃–Ar system: rovibrational states of the complex

Abstract

Collisional stabilization is an important step in the process of atmospheric formation of ozone.

Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

“…26,28,109 Since then several groups have followed our ideas and developed SOcorrected PESs for reactions of halogen atoms with different molecules. 36,[110][111][112][113] In the 2010s the use of the explicitly-correlated CCSD(T)-F12 methods has become widespread for PES developments, 36,44,45,[114][115][116] which may diminish the significance of the traditional (non-F12-based) composite methods.…”

Rotationally inelastic scattering of O3–Ar: state-to-state rates with the multiconfigurational time dependent Hartree method

“…In a previous study, 43 we benchmarked the electronic structure for the O 3 -Ar sys- well-depth for the complex of 229.4 cm −1 was determined at the CCSD(T)-F12b/CBS level, and a 3D PES was constructed at this level of electronic structure theory. In anticipation of a future flexible 6D PES, a multireference-based protocol was also established employing MRCI calculations for which a procedure of scaling the correlation energy was developed and proved to be successful in closely matching the coupled-cluster benchmark.…”

“…Direct simulation of step (3) with resonances above the dissociation limit as the initial states, would require a fully flexible 6D PES, and the quantum scattering calculations would also be very challenging. Recently, the electronic structure for the flexible O 3 -Ar system (M = Ar for simplicity) has been benchmarked, 43 and a protocol suitable to construct the full 6D PES was identified. It was also determined that some of the relevant issues could be explored within the rigid rotor approximation, requiring only a 3D PES.…”

Inelastic scattering in isotopologues of O2–Ar: the effects of mass, symmetry, and density of states

“…The two dimensional (2D) PES was constructed using an automated interpolating moving least squares (IMLS) methodology, which has been used in several previous studies 24,[83][84][85][86][87] and has been recently released as a software package under the name AUTOSURF. 88 As usual, 89 a local fit was expanded about each data point and the final potential is obtained as the normalized weighted sum of the local fits.…”

“…3 ). 23 Nevertheless, to explore some of the factors relating to collision efficiency, we previously performed bound states 24 and scattering 25 18 O substitutions breaks the symmetry and roughly doubles the density of (boson) allowed states, while the other does not. Some models for energy transfer connect state density with transfer efficiency.…”