Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
A recently developed Monte Carlo method is used to compute the 22S → 22P transition dipole moment of Li. This approach employs a guided Metropolis random walk with quantum Monte Carlo “side” walks to sample the required probability distributions. The transition dipole moment is employed to obtain the oscillator strength and excited-state lifetime. Our most accurately converged calculations yield an oscillator strength of 0.742(7) and excited-state lifetime of 27.41(35) ns. These results are in excellent agreement with precise experimental measurements of 0.742(1) and 27.29(4) ns, respectively. In addition, single-state expectation values are computed for both states. Monte Carlo parameters, such as the time step size and the convergence time, are varied in order to study their effect on computed results.
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