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In this work, all potential energies were calculated at the
HF/CAS/MRCI level with the MOLPRO 2k2.6 programs.29
For the lithium, all-electron 12s8p5d3f Gaussian type orbitals
(GTOs) were contracted to (9s8p5d3f) atomic basis functions
to optimally describe the 2s, 2p, 3s, 3p, and 4s atomic states.24
The Li ground state calculated with the Hartree¨CFock (HF)
method yielded the total energy of ¨C7.43257 hartrees, which is
close to the HF limit value, ¨C7.43273. For the hydrogen atom,
5s2p GTOs were contracted to 4s2p atomic basis functions.30
The restricted HF energy of the hydrogen atom calculated
with this basis is ¨C0.499354 hartree. The electron affinity of
the hydrogen atom calculated with this basis is 0.68 eV, which
is slightly smaller than the experimental value, 0.75 eV. The
calculated energy difference between Li(22S) and Li(22P) is
14 710 cm−1, consistent with the observation of 14 903 cm−1.
When LiH(X1
+) is fixed at 1.6 Å, the vertical transition energy
between LiH(X1
+) and LiH(A1
+) is 28 520 cm−1,
as compared to the corresponding experimental result of
28 868 cm−1.31
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