Theoretical Studies of Transition - Metal Hydrides . 3 . SrH + through CdH +
نویسنده
چکیده
Generalized valence bond plus configuration interaction calculations have been carried out on the monopositive diatomic metal hydride ions of the second transition-metal series (YH+-CdH+, including SrH'). We analyze the trends in bond energies, equilibrium geometries, vibrational frequencies, and metal orbital hybridizations. The trends in these quantities can be understood in terms of (1) the low-lying electronic states of the metal, (2) the orbital sizes of the metal, ( 3 ) the loss of exchange energy on bonding to the high-spin metal, and (4) the intrinsic bond strengths of bonding H to metal 5s and 4d electrons. We also present bond lengths, vibrational frequencies, and relative energies for selected MH+ excited states.
منابع مشابه
Theoretical Study of Transition - Metal Hydrides . 5 . HfH + through HgH + , BaH ' , and LaH +
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