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Electronic potential energy curves of the Mg2 Excited Σ and Π states

Figure 1

Figure 1. Ground state 1Σ+g potential energy curve of Mg2 as a function of internuclear separation obtained by RKR method.

Figure 2. Potential curves of the A 1Σu+ - X 1Σg+ system of the Mg2 molecule for J = 0 and J = 71.

Figure 3. Potential curve for Mg2 calculated within a basis of 56 contracted Gaussian type orbitals (the calculation of the correlation energy used 54 molecular orbitals since the 1σg and 1σu orbitals were frozen).

Figure 4. Comparison of theoretical and experimental (RKR) van der Waals wells for the X 1Σg+ state of Mg2.

Figure 5. Ground state 1Σ+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.

IPA potential HTML table   -   ascii table

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