Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T-2 including relativistic corrections

作者：Stanke Monika^*; Adamowicz Ludwik

来源：Journal of Chemical Physics, 2014, 141(15): 154302.

DOI：10.1063/1.4897631

We report very accurate calculations of the complete pure vibrational spectrum of the T-2 molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of alpha(2) (where alpha is the fine structure constant) calculated as expectation values of the operators representing these effects.

• 出版日期2014-10-21