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Configuration Interaction in the Simple Nonionic Valence‐Bond Wavefunction for the H2I2 Reaction Complex
1.R. Hoffmann, J. Chem. Phys. 49, 3539 (1968).
2.The notation (2200) gives the occupation numbers of the symmetry orbitals and in order. These orbitals are defined in Table I of Ref. 3.
3.R. N. Porter and L. M. Raff, J. Chem. Phys. 50, 5216 (1969).
4.For a review, see R. Hoffmann and R. B. Woodward, Accounts Chem. Res. 1, 17 (1968).
5.C. W. Wilson and W. A. Goddard III, J. Chem. Phys. 51, 716 (1969) and (private communication).
6.M. Rubinstein and I. Shavitt, J. Chem. Phys. 51, 2014 (1969).
7.D. Silver, R. M. Stevens, and M. Karplus (private communication).
8.E. Clementi, D. L. Riamondi, and W. P. Reinhardt, J. Chem. Phys. 47, 1300 (1967).
9.F. London, Z. Elektrochem. 35, 552 (1929).
10.See, for example, H. Eyring, J. Walter, and G. E. Kimball, Quantum Chemistry (John Wiley & Sons, Inc., New York, 1944), Chap. 13.
11.J. K. Cashion and D. R. Herschbach, J. Chem. Phys. 41, 2199 (1964).
12.L. M. Raff, Lewis Stivers, R. N. Porter, L. B. Sims, and D. Thompson, “Semiempirical VB Calculation of the Interaction Potential” (unpublished).
13.J. H. Sullivan, J. Chem. Phys. 46, 73 (1967).
14.This suggestion was first advanced by R. M. Noyes, J. Chem. Phys. 48, 323 (1968);
14.R. M. Noyes, 49, 3741 (1968)., J. Chem. Phys.
15.R. N. Porter, L. M. Raff, L. B. Sims, and D. Thompson (unpublished).
16.Note added in proof: H. Conroy and G. Malli [J. Chem. Phys. 50, 5049 (1969)] report an ab initio barrier height of
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