Ab initio calculation of excited state dipole polarizability - Application to the first 1, 3 Σ + g,u states of Li 2
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Firstly, imaginary frequency-dependent dipole polarizabilities of Li in its 2 S ground state and the first 2 P excited state are calculated from a time-dependent gauge-invariant method using effective core pseudo-potentials and the multi-configuration one-electron wave function. C6 dispersion coefficients of the 2s + 2s and 2s + 2p dissociations are deduced and also compared with all-electron values. Then, static polarizabilities of Li2 in its ground and first excited 1, 3 Σ + g,u states are obtained at interatomic distance corresponding to the energy minimum of each state.
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