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- W1971103612 abstract "We report very accurate calculations of the complete pure vibrational spectrum of the T2 molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α(2) (where α is the fine structure constant) calculated as expectation values of the operators representing these effects." @default.
- W1971103612 created "2016-06-24" @default.
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- W1971103612 date "2014-10-16" @default.
- W1971103612 modified "2023-10-14" @default.
- W1971103612 title "Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T<sub>2</sub> including relativistic corrections" @default.
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- W1971103612 doi "https://doi.org/10.1063/1.4897631" @default.
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