TY - JOUR

T1 - Non-Born-Oppenheimer variational calculations of HT + bound states with zero angular momentum

AU - Bednarz, Eugeniusz

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

N1 - Funding Information:
This work was partially supported by an international grant from the National Science Foundation. The work of E.B. on this project was supported by a grant from NASA.

PY - 2005/4/22

Y1 - 2005/4/22

N2 - 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.

AB - 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.

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U2 - 10.1063/1.1884602

DO - 10.1063/1.1884602

M3 - Article

AN - SCOPUS:21244456866

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164302

ER -