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• W1998908095 abstract "Abstract We have calculated bond lengths, harmonic vibrational frequencies, and dissociation energies for (1 1 1)H using relativistic effective core potentials (RECP) including one-electron spin–orbit operators at the Hartree–Fock and coupled-cluster levels of theory. The spectroscopic constants calculated using shape-consistent RECPs compare favorably with available four-component results, but energy-consistent RECPs are found to underestimate the spin–orbit effects. The best computed(estimated) spectroscopic constants of (1 1 1)H are 1.512(1.524) A , 2668(2647) cm −1 , and 2.87(2.77) eV for Re, ωe, and De, respectively. The calculated spin–orbit effects (+0.009 A ,−113 cm −1 , and −0.64 eV) are modest, although the molecule has a closed-shell electronic structure." @default.
• W1998908095 created "2016-06-24" @default.
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• W1998908095 date "2000-10-01" @default.
• W1998908095 modified "2023-09-30" @default.
• W1998908095 title "Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials" @default.
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• W1998908095 doi "https://doi.org/10.1016/s0009-2614(00)00955-6" @default.
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