Non-Born–Oppenheimer variational calculations of HT+ bound states with zero angular momentum
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Date
2005
Authors
Bednarz, Eugeniusz
Bubin, Sergiy
Adamowicz, Ludwik
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Abstract
We report fully nonadiabatic calculations of all rotationless bound states of HT+ molecular ion st+p+e−d 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
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Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Non-Born–Oppenheimer variational calculations
Citation
Bednarz, Eugeniusz, Bubin Sergiy, Adamowicz Ludwik; 2005; Non-Born–Oppenheimer variational calculations of HT+ bound states with zero angular momentum; THE JOURNAL OF CHEMICAL PHYSICS