TY - JOUR

T1 - Electron affinity of hydrogen, deuterium, and tritium

T2 - A nonadiabatic variational calculation using explicitly correlated Gaussian basis functions

AU - Kinghorn, Donald B.

AU - Adamowicz, Ludwik

PY - 1997/3/15

Y1 - 1997/3/15

N2 - Nonadiabatic variational calculations for the anion ground state energies, mass shifts, and electron affinities of Hydrogen, Deuterium and Tritium are reported. Electron affinities values are 6083.0994, 6086.7137, and 6087.9168 cm-1 for Hydrogen, Deuterium, and Tritium, respectively. These results were obtained using a basis of explicitly correlated Gaussians. Exact nonrelativistic energy bounds are carefully predicted: E(H-) = -0.5 274 458 811, E(D-) = -0.5 275 983 247, and E(T-) = -0.5 276 490 482 in hartree energy units. It is shown that these new bounds cannot be obtained using the infinite nuclear mass approximation plus Rydberg scaling and the usual first order mass polarization correction.

AB - Nonadiabatic variational calculations for the anion ground state energies, mass shifts, and electron affinities of Hydrogen, Deuterium and Tritium are reported. Electron affinities values are 6083.0994, 6086.7137, and 6087.9168 cm-1 for Hydrogen, Deuterium, and Tritium, respectively. These results were obtained using a basis of explicitly correlated Gaussians. Exact nonrelativistic energy bounds are carefully predicted: E(H-) = -0.5 274 458 811, E(D-) = -0.5 275 983 247, and E(T-) = -0.5 276 490 482 in hartree energy units. It is shown that these new bounds cannot be obtained using the infinite nuclear mass approximation plus Rydberg scaling and the usual first order mass polarization correction.

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U2 - 10.1063/1.473500

DO - 10.1063/1.473500

M3 - Article

AN - SCOPUS:0001259433

VL - 106

SP - 4589

EP - 4595

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

ER -