Electronic potential energy curves of Mg2 excited
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Figure 1. Ground state 1
Figure 2. Potential curves of the A 1
Figure 3. Potential curve for Mg2 calculated within a basis
of 56 contracted Gaussian type orbitals (the calclation of the correlation
energy used 54 molecular orbitals since the 1
Figure 4. Comparison of theoretical and experimental (RKR)
van der Waals wells for the X 1
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Figure 5. Ground state 1 +g potential energy curve of
Mg2 as a function of internuclear separation obtained by different
methods: |
red line is by the RKR method; green line is by the IPA procedure; cyan line is by ab initio CASSCF-CASPT2 calculation; blue dotted line is by the ab initio MVB calculation. |