Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D2 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry