Ground and excited states of Ne2 and Ne2+. I. Potential curves with and without spin-orbit coupling

Abstract

Ab initio configuration-interaction calculations on ground-state Ne2, the excited Σu,g+1,3 and 1,3Πu,g states of Ne2 formed from Ne(3s; 1,3P) and Ne(1S), and the Σu,g+2 and 2Πu,g states of Ne2+ have been carried out. The dissociation energies of the Σu+1,3 excited states of Ne2 were found to be considerably smaller than that of the corresponding molecular ion. Potential maxima were found in the attractive interactions of the excited Ne2 molecule. A semiempirical model, based on the observed atomic splittings, is given for treatment of spin-orbit coupling effects. The adiabatic potential curves resulting from diagonalization of the spin-orbit interaction were found essential to the understanding of spectroscopic observations. Estimates of the long-range dispersion interactions are also presented.

Exciton induced photodesorption in rare gas solids

“…The decay of the plume emission was not of single exponential type, owing to the dependence of the emission lifetime on the vibrational level of the excimers (Cohen & Schneider 1974). Detailed analysis showed that most of the desorbed excimers were in the highest vibrational level, suggesting that the desorption process is much faster than vibrational relaxation.…”

Character of tightly bound excitons in small argon clusters: Insights from size-dependent energy shifts

“…Since C 6 is approximately proportional to the atoms volume, 10 we estimate its value from theoretical work on excited molecular states of Ne 2 published by Cohen and Schneider. 29 We obtain C 6 Ϸ58.3 eV Å 6 for Ar dimers in electronically excited molecular states correlated with the atomic 1 P 1 energy level.…”

K–H2line shapes for the spectra of cool brown dwarfs

“…Since we want to address spectral regions close to the line center, we also incorporated SO coupling within a variant of the atom-inmolecule-like scheme introduced by Cohen & Schneider (1974). This scheme relies on a monoelectronic formulation of the spinorbit coupling operator…”

“…We used the molecular-structure calculations performed by Pascale (1983) for the adiabatic potentials of alkali-metal-He systems, and by Rossi & Pascale (1985) for the molecular potentials of alkali-H 2 systems. For that purpose, the fine structure was included in these potentials within the atom-in-molecule-like scheme introduced by Cohen & Schneider (1974) (see Sect. 2).…”