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- W2000900274 abstract "Ab initio metods have been employed to investigate first row transition metal hydrides and helides of form: TMHn+ (where n = 0–2) and TMHen+ (where n = 1–3), respectively. Multi-configurational SCF and IC-MRCI methods have been used, along with all-electron ROHF-UCCSD(T) methods, in order to compare trends in the bonding of these series. Equilibrium geometries, dissociation energies and vibrational frequencies have been determined for the low-lying electronic states. A comparison with the diatomic first row transition metal hydrides illustrates the limit of isoelectronic approaches and so further highlights the unique binding properties of helium." @default.
- W2000900274 created "2016-06-24" @default.
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- W2000900274 date "2003-01-01" @default.
- W2000900274 modified "2023-09-30" @default.
- W2000900274 title "Ab initio calculations on first row transition metal hydrides TMH<sup>n+</sup>and helides TMHe<sup>(n+1)+</sup>(TM = Sc–Cu, n = 0–2)" @default.
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- W2000900274 doi "https://doi.org/10.1039/b208640a" @default.
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