BondStrg

BondStrg - V= ½ k(r-r o 2 for a general potential k = ...

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Colby College Homonuclear Diatomics Atomic Orbital Energies 1 -3000 -2500 -2000 -1500 -1000 -500 5 6 7 8 9 Energy (kJ mol -1 ) Z B C N O F 2s 2p Bond Order Measures 2,3 H 2 Li 2 LiH B 2 * C 2 N 2 O 2 * F 2 CN CO NO D o (kJ/mol) 435 105 243 289 602 941 494 151 787 1070 632 r o (Å) 0.76 2.68 1.61 1.59 1.24 1.10 1.21 1.44 1.18 1.13 1.15 k (N/m) 510 25 96 350 930 2240 1140 450 1580 1860 1550 Bond Order D o = D e – ½ h ν o D e = minimum in energy curve ½ h ν o = zero point energy r o = equilibrium internuclear distance (vibrationally averaged) k = force constant for an harmonic potential
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Unformatted text preview: V= ½ k (r-r o ) 2 for a general potential k =       ∂ 2 V ∂ r 2 1. At B3LYP/cc-pVTZ for the neutral hydride (BH 3 , CH 4 , NH 3 , H 2 O, HF, Ne) extrapolated to long bond lengths. 2. G. C. Pimentel, R. D. Spratley, Understanding Chemistry , Holden-Day Inc., San Francisco, CA, 1971. 3. G. C. Pimentel, R. D. Spratley, Chemical Bonding Clarified Through Quantum Mechanics , Holden-Day, Inc., San Francisco, CA, 1969....
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This document was uploaded on 02/22/2012.

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