Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions
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Date
2014
Authors
Bubin, Sergiy
Stanke, Monika
Adamowicz, Ludwik
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Abstract
Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating out the center-of-mass motion from the total laboratory-frame Hamiltonian, T2 becomes a three-particle problem. States corresponding to the zero total angular momentum,
which are pure vibrational states, are spherically symmetric in this framework. The wave
functions of these states are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. In the calculations the total energies, the dissociation energies, and expectation values of some operators dependent on interparticle distances are determined.
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Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, non-Born-Oppenheimer calculations
Citation
Sergiy Bubin, Monika Stanke, Ludwik Adamowicz; 2014; Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions; THE JOURNAL OF CHEMICAL PHYSICS