2D and 3D Potential Energy Surfaces for CO2-He from PCCP (2008)

In 2008 Li and Le Roy [ Phys.Chem.Chem.Phys. 10, 4128 (2008) ] determined an accurate analytic mdMLR 3D potential energy functions for the CO2-He system from high-level ab initio calculations. Values of this PES are defined in terms the radial distance R from the centre of mass of the CO2 to the He atom, the angle θ between the that radius and the axis of the CO2, and the coordinate Q3 for the ν3 asymmetric stretch vibrational motion of the CO2. A FORTRAN subroutine for generating values of this 3D function for any specified set of values of these coordinates may be downloaded by selecting the link Download 3D CO2-He Potential Subroutine.

That work also determined separate 2D surfaces for CO2(v3= 0 or 1) by vibrationally averaging the 3D surface over the vibrational motion of the CO2 monomer. In particular, a FORTRAN subroutine for generating values of such vibrationally averaged 2D PESs for He interacting with any of the four isotopologues: 12C16O2-He, 13C16O2-He, 12C18O2-He, or 13C18O2-He, at any specified input values of R and θ, may be downloaded by selecting the link Download 2D CO2-He Potential Subroutine.


Site owned by R.J. Le Roy: leroy @ UWaterloo.ca

This page was last updated on