4.7 Article

Accurate analytic potentials for Li2(X 1Σg+) and Li2(A 1Σu+) from 2 to 90 A°, and the radiative lifetime of Li(2p)

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 20, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3264688

Keywords

excited states; ground states; lithium; potential energy functions; potential energy surfaces; radiative lifetimes; vibrational states

Funding

  1. Natural Science and Engineering Research Council of Canada (NSERC)
  2. USRA fellowship

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Extensions of the recently introduced Morse/long-range (MLR) potential function form allow a straightforward treatment of a molecular state for which the inverse-power long-range potential changes character with internuclear separation. Use of this function in a direct-potential-fit analysis of a combination of new fluorescence data for Li-7,7(2), Li-6,6(2), and Li-6,7(2) with previously reported data for the A((1)Sigma(+)(u)) and X((1)Sigma(+)(g)) states yields accurate, fully analytic potentials for both states, together with the analytic adiabatic Born-Oppenheimer breakdown radial correction functions which are responsible for the difference between the interaction potentials and well depths for the different isotopologues. This analysis yields accurate well depths of D-e=8516.709(+/- 0.004) and 8516.774(+/- 0.004) cm(-1) and scattering lengths of 18.11(+/- 0.05) and 23.84(+/- 0.05) A degrees for the ground-states of Li-7,7(2) and Li-6,6(2), respectively, as well as improved atomic radiative lifetimes of tau(2p)=27.1018(+/- 0.0014) ns for Li-7(2p) and 27.1024(+/- 0.0014) ns for Li-6(2p).

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