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Comparison of diatomics-in-molecules and simple valence-bond potential surfaces for FH2

✍ Scribed by Donald L. Miller; Robert E. Wyatt

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
840 KB
Volume
38
Category
Article
ISSN
0009-2614

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✦ Synopsis

The method of diatomirs-in-molecules (DIM) is applied to the I'H2 system, With spin-orbit interaction neglected, all elements of the 24 X 24 ha~~ton~an matrix are tabulated as analytic functions of the six ditomic fragment potential curves.

It is found t&at negkcr of off&iagonal 8 X 8 bfocks in the DIM hamiltonian matrix Ieads to an energy expression for the ground 1 'A' level which is identical to the valence-bond formula used by Blais and TruhIar in dynamical studies of the F + D2 reacfion. The "A" excited level from DIM theory is idtmtical to the result derived by Blais and Truhlar, without ne&ct of the 8 X 8 off-diagonal blocks. The DIM and simple vtience-bonri energies are compared numericatly for noncollinar geometries.

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