Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D-2 performed with explicitly correlated all-particle Gaussian functions

摘要

Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D-2 molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number. (C) 2015 AIP Publishing LLC.