Non-Born-Oppenheimer variational calculations of HT+ bound states with zero angular momentum.
We report fully nonadiabatic calculations of all rotationless bound states of HT+ molecular ion (t+p+e-) carried out in the framework of the variational method. We show that, in all the states, except the two highest ones, the bond in the system can be described as covalent. In the highest two states the bond becomes essentially ionic and HT+ can be described as a T+H+ complex. The wave function of the system was expanded in terms of spherically symmetric, explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear distance. Apart from the total energies of the states, we have calculated the expectation values of the t-p, t-e, and p-e interparticle distances, their squares, and the nucleus-nucleus correlation functions.
Bednarz
Eugeniusz
E
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA.
Bubin
Sergiy
S
Adamowicz
Ludwik
L