Knowledge Bank

We have carried out a series of calculations of the electric and magnetic properties for excited states of molecular hydrogen using explicitly correlated wavefunctions. Here we report: static and dynamic polarizability for the $b3\Sigma u+$ state, quadrupole moments, components of magnetizability tensors and rotational g-factors for the $b3\Sigma u+,a3\Sigma g+,B1\Sigma u+$ and $B\prime \mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Sigma u+$ states. The results presented should be accurate to somewhere between 0.1% and 1%. This error estimation is based on the comparison of the theoretical values obtained in a similar way for the ground state of $H2(1,2)$ with the appropriate experimental data. It will be shown that molecular properties as functions of R (internuclear distance) become more complicated for higher excited states and that they well mirror the internal structure of the molecule.