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• W1982177542 abstract "All-electron, non-relativistic ab initio self-consistent field (SCF) quantum mechanical methods were applied to the unique enneahydridorhenate dianion (ReH2- 9, D 3h ). Three basis sets were constructed and used for rhenium: the (20s14p11d7f/17s11p8d2f) basis is loosely designated DZ; the (23s17p14d9f/18s14p10d3f) is similarly designated TZ; and TZ plus polarization plus diffuse is designated TZP +. The largest basis set, TZP +, has 24s20p15d10f primitive Gaussian functions contracted to 19s17p11d4f. Four basis sets were used for H: the (5s/3s) is designated TZ; (5s2p/3s2p) is designated TZ2P; (6s2p/4s2p) is designated QZ2P; and QZ2P plus one diffuse s function is designated QZ2P +. The well-known experimental D 3h structure was investigated, with the three independent internal coordinates optimized using analytic gradient techniques. The larger basis sets were handled using the direct SCF approach. The largest basis set for which the geometry was optimized was TZP + for Re and QZ2P + for H (with 252 basis functions, where pure 5d and 7f sets of functions were used), and should approach closely the non-relativistic Hartree-Fock limit. Harmonic vibrational frequencies were obtained for two basis sets, the larger of which is TZ for Re and QZ2P for H (for a total of 221 basis functions). The molecular geometry seems to have approached the Hartree-Fock limit, and the six symmetry-equivalent prism Re-H bonds are predicted to be longer than the three cap Re-H bonds by 0·06 Å. The predicted equilibrium geometry and harmonic vibrational frequencies generally agree with available experimental data. The reason for the apparent agreement may be the accidental cancellation of relativistic effects and electron correlation effects." @default.
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• W1982177542 date "1992-07-01" @default.
• W1982177542 modified "2023-09-25" @default.
• W1982177542 title "The remarkable enneahydridorhenate dianion: ReH^2-₉" @default.
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• W1982177542 doi "https://doi.org/10.1080/00268979200101801" @default.
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