Affiliation:
1. Lomonosov Moscow State University
Abstract
The multi-reference con guration interaction method based on single and double excitations (MR-CISD), l-independent core polarization potential (CPP) and diffuse function-saturated cc-pVQZ and aug-cc-pV5Z basis sets for Na and He atoms, respectively, have been used to perform non-relativistic calculations of potential energy curves and permanent dipole moment functions for the ground and excited electronic states of the exciplex Na-He molecule up to the Na(62S) state. The ab initio results obtained in a wide range of internuclear distances R [1.7, 20.0] (Å) have quantitatively claimed the undulating behavior of interatomic potentials, predicted within the framework of the inelastic scattering theory. It has been established that at large R the interatomic potentials and dipole moments of highly excited (3,6,10)2Σ+ states, converging to Na (n = 4, 5, 62S)+He(22S) atomic limits, are modulated by the nodal structure of the radial Rydberg wave function (n > 3) s-electron of Na atom during its scattering on the remote He atom.
Funder
Russian Science Foundation
Reference24 articles.
1. 1. Herzberg G. // Ann. Rev. Phys. Chem. 1987.
2. Vol. 38. P. 279357 (DOI: 10.1146/annurev.pc.38.100187.000331).
3. 2. Quemener G., Julienne P. // Chem. Rev. 2012. Vol. 112. P. 4949 (DOI: 10.1021/cr300092g).
4. 3. Schlagmü ller M., et al. // Phys. Rev. 2016. Vol. X6. P. 031020 (DOI: 10.1103/PhysRevX.6.031020).
5. 4. Tellinghuisen J. // Applied Atomic Collision Physics 2017. Vol. 3. P. 251. ISBN: 9781483218687.