High-level ab initio calculations of N2O intermediate species - continuation

Dnr:

SNIC 2020/9-9

Type:

SNIC Small Compute

Principal Investigator:

Aleksandra Foltynowicz Matyba

Affiliation:

UmeĆ„ universitet

Start Date:

2020-02-02

End Date:

2020-04-01

Primary Classification:

10302: Atom and Molecular Physics and Optics

Webpage:

- Kebnekaise at HPC2N: 4 x 1000 core-h/month

We will perform high-level ab initio calculations of the electronic structures of different hyponitrious anion (HON2O-) isomers in the gas phase. The hyponitrious anions are intermediate rate-determining structures in the mechanism of N2O formation. In all calculations we will use the Gaussian 16 package at different DFT and post-Hartree Fock levels of theory. The calculated energies and frequencies will then be used to evaluate the kinetic and equilibrium isotope effects.