ISSN:
1434-6079
Keywords:
31.20.Tz
;
33.10.-n
;
34.20.-b
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Ab initio calculations at SCF and CEPA levels using large Gaussian basis sets have been performed for the two lowest electronic states,X 2 Σ+ andA 2 Π, of HeAr+. Spin-orbit coupling (SOC) effects have been added using a semiempirical treatment. The resulting potential curves for the three statesX,A 1, andA 2 have been used to evaluate molecular constants such as vibrational intervals ΔG(v + 1/2) and rotational constantsB v as well as — by means of a Dunham expansion — equilibrium constants such asR e , ω e ,B e etc. Comparison with the experimental data from UV emission spectroscopy shows that the calculated potential curves are slightly too shallow and have too large equilibrium distances:D e = 242 cm−1 andR e = 2.66 Å compared to the experimental values of 262 cm−1 and 2.585 Å, respectively, for theX 2Σ+ ground state. However, the ab initio calculations yield more bound vibrational levels than observed experimentally and allow for a more complete Dunham analysis, in particular for theA 2 state. The experimental value of 154 cm−1 for the dissociation energyD e of this state is certainly too low; our best estimate is 180±5 cm−1. For theA 1 state our calculations are predictions since this state has not yet been observed experimentally.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01437330
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