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MCSCF/CI ground state potential energy surface, dipole moment function, and gas phase vibrational frequencies for the nitrogen dioxide positive ion
1.D. G. Hopper, A. C. Wahl, R. L. C. Wu, and T. O. Tiernan, J. Chem. Phys. 65, 5474 (1976).
2.G. Herzberg, Molecular Spectra and Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand‐Reinhold, Cincinnati, 1966), p. 598.
3.F. R. Gilmore, Defense Nuclear Agency Reaction Rate Handbook (DNA 1948H), 2nd ed., Chap. 10 (1972).
4.J. W. Nebgen, A. D. McElroy, and H. F. Klodowski, Inorg. Chem. 4, 1796 (1965).
5.C. R. Brundle, D. Neumann, W. C. Price, D. Evans, A. W. Potts, and D. G. Streets, J. Chem. Phys. 53, 705 (1970).
6.Similar MCSCF/CI calculations been reported for first row triatomics by Hopper et al. for (Ref. 1), by G. D. Gillispie et al. [J. Chem. Phys. 63, 3425 (1975)] for
6.and by Hopper [J. Chem. Phys. 72, 3679 (1980)] for , J. Chem. Phys.
6.First row diatomic calculations of a similar “valence CI” quality have been reported by K. Kirby and B. Liu [J. Chem. Phys. 70, 893 (1979)] for , J. Chem. Phys.
6.Also, calculations for have been reported by P. J. Hay and T. H. Dunning [J. Chem. Phys. 67, 2290 (1977)] , J. Chem. Phys.
6.and by C. W. Wilson and D. G. Hopper [J. Chem. Phys. (to be published)].
7.(a) T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970);
7.(b) S. Huzinaga, J. Chem. Phys. 42, 1293 (1965)., J. Chem. Phys.
8.G. Das and A. C. Wahl, Argonne National Laboratory Report No. ANL 7955, 1972 (unpublished).
9.D. B. Neumann, H. Basch, R. L. Kornegay, L. C. Snyder, J. W. Moskowitz, C. Hornback, and S. P. Liebman, Quantum Chemistry Program Exchange 10, 47 (1964).
10.D. G. Hopper (unpublished).
11.The tabular ab initio potential surface V is fit by the least‐squares criterion, where the index I scans over the N ab initio points when is evaluated according to a generalized valence force field at the corresponding values of the n valence coordinates for n. In the present case the are and A set of simultaneous equations for the force constants results from imposing the requirement that the least‐squares equation be invariant with respect to an infinitesimal variation of the force constants, namely, where if and if The indices i, j, k, I, range over then valence coordinates, and the index pairs ij and kl are pair indices defined by and and ranging from 1 through
12.H. L. Sellers, L. B. Sims, L. Schafer, and D. E. Lewis, Quantum Chemistry Program Exchange 11, 339 (1977).
13.D. G. Hopper, Int. J. Quantum Chem. Symp. 12, 305 (1978).
14.E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw‐Hill, New York, 1955), pp. 177 and 178.
15.It is notable for technical reasons that the simultaneous addition of polarization functions and valence correlation have closely off‐setting effects on the predicted equilibrium bond length (0.005 a.u. net variation), bond force constant felt ( or 0.47 mdyn/Å net variation), and bending force constant ( or net variation). See Table V. The addition of polarizationfunctions at the SCF level effects variations which are an order of magnitude greater in size: a decrease of 0.06 a.u. in the equilibrium bond length in conjunction with an increase of (3.9 mdyn/Å) in the bond force constant.
16.E. E. Davidson, in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidel, Dordrecht, Holland, 1974), p. 17;
16.S. R. Langhoff and F. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
17.C. E. Moore, “Ionization Potentials and Ionization Limits Derived from Analyses of Optical Spectra,” NSRDS‐NBS34 (1970) (unpublished).
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