Ab InitioMRCI Calculation and Modeling of theA1ΠPotential Energy Curve of CO

HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

“…In an attempt to rationalize this barrier we have performed ab initio calculations for the excited states of this same symmetry looking for the possibility of such barrier to correspond to an avoided crossing. This could not be confirmed, thus establishing a pattern similar to that for 77,78 CO( 1 Π).…”

“…It has been written as where the asymptotic exchange contribution has been made explicit. For CO, this term has been shown 79 to assume the form where α exc , β exc , and σ exc are parameters; the damping function χ exc ( R ) assumes the form of χ 5 ( R ) defined previously for the dynamical correlation; for further details, see the original papers. , Instead of calculating the matrix elements of the asymptotic exchange contribution, we have pragmatically determined α exc , β exc , and σ exc in eq 43 via a least-squares fit of the EHF points at the neighborhood of the barrier. These points were obtained as the difference between the DMBE-SEC points and the semiempirical dynamical correlation contribution in eq 40, with the parameters written in Table of the Supporting Information.…”

Potential energy curves for neutral and multiply charged carbon monoxide

“…Therefore, it has been the subject of a lot of theoretical and experimental investigations [1][2][3][4][5][6]. A complete understanding of the properties of CO would be incomplete without understanding the properties of multiply charged CO species.…”

On the long-range and short-range behavior of potentials from reproducing kernel Hilbert space interpolation

“…where [8][9][10] In order to illustrate the points above, we consider the example of He-Ar ϩ , for which potential curves have recently been determined by Carrington et al 11 The curves correlating with Ar ϩ ( 2 P) can be expressed in terms of sum and difference potentials V 0 (r) and V 2 (r). To provide a set of points for interpolation, we evaluate V 0 (r) for the MAL1 potential of Carrington et al 11 at a set of points at 0.1 Å intervals from 2 to 10 Å and at 11, 12, 13, 15, 17, 20 and 25 Å.…”