2D and 3D Potential Energy Surfaces for CO2-He from PCCP
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,
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
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