Advances in quantum chemistry. / Volume 3 by Per-Olov (Editor); Lowdin

By Per-Olov (Editor); Lowdin

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As large n values improve the wave function at the off-center nuclei, it would seem that the energy contribution from this part of the wave function is only important when one is seeking very high accuracy, as in the H2+ case. Also, the importance of satisfying the cusp conditions at these off-center nuclei will depend on the molecule being treated; it is obviously less important for HF, where most of the charge is on the fluorine and not near the proton, than for H z + , where most of the charge is on the proton.

A CH4 NH4 ", ? + Aand C" Bishopb Obs. A and C' Bishopd Obs. A and c" Bishopb Obs. 842 2 CI 5 P R E k (a4 (au) (rnd/A) xr (10-6cm3/mole) axx(10 -24cm3). l E a Albasiny and Cooper (1963a,b). * Bishop (1963b) Albasiny and Cooper (1961). Bishop (1963a). Polarizabilities as corrected in Albasiny and Cooper (1963b). a 40 David M. Bishop in good agreement with Howell and Shull (1959) and other workers (see Part B of this section). For the excited states, as one might expect, the results were even better and effectively exact.

Phys. 39, 323. DALGARNO, A. (1959). Proc. Roy. A251, 282. EBBING, D. D. (1962). J . Chem. Phys. 36, 1361. FOUGERE, P. F. (1965). D. Dissertation, Boston University (unpublished). FOUGERE, P. , and NESBET,R. K. (1966). J. Chem. Phys. 44, 285. HALL,G . G . (1951). Proc. Roy. A205, 541. HARRIS,F. E. (1960). J . Chem. Phys. 32, 3. HARRISON, M. C. (1964). J . Chem. Phys. 41,499. Huo, W. F. (1965). J. Chem. Phys. 43, 624. HUZINAGA, S. (1965). J. Chem. Phys. 42, 1293. KAHALAS, S. L. (1961). D. Dissertation, Boston University (unpublished).

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