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Nonempirical LCAO MO SCF studies of the group IIa dihalides BeF2, MgF2, and CaF2
1.Generally the emphasis in studying these species has been on such things as transparency factors helpful in their use as window materials for various optical studies. These studies generally entail investigation of crystalline composites for these species.
2.L. Wharton, R. A. Berg, and W. Klemperer, J. Chem. Phys. 39, 2023 (1966).
3.A. Büchler, J. L. Stauffer, W. Klemperer, and L. Wharton, J. Chem. Phys. 39, 2299 (1963).
4.A. Büchler, J. L. Stauffer, and W. Klemperer, J. Chem. Phys. 40, 3471 (1964);
4.A. Büchler, J. L. Stauffer, and W. Klemperer, J. Am. Chem. Soc. 86, 4544 (1964).
5.David White (private communication);
5.see also D. E. Mann, G. V. Calder, K. S. Sephadri, D. White, and M. J. Linevsky, J. Chem. Phys. 46, 1138 (1967);
5.V. Calder, D. E. Mann, K. S. Sephadri, M. Allevena, and D. White, J. Chem. Phys. 51, 2093 (1969).
6.The several good and bad points for each method—see the dissertation of James L. Gole, submitted in partial fulfillment of the degree of Ph.D., Rice University, Houston, Tex.
7.E. F. Hayes, J. Phys. Chem. 70, 3740 (1966).
8.A. D. Walsh, J. Chem. Soc. 1953, 2260.
9.C. Moore, Circ. U.S. Natl. Bur. Stand. 467, (1952), Vol. 2.
10.Harold Basch (private communication).
10.These basis sets are similar to those by H. Basch, C. J. Hornback, and J. W. Moskowitz, J. Chem. Phys. 51, 1311 (1969).
11.R. J. Buenker and S. D. Peyerimhoff, J. Chem. Phys. 45, 3682 (1966).
12.D. C. Pan and L. C. Allen, J. Chem. Phys. 46, 1747 (1967).
13.S. D. Peyerimhoff and R. J. Buenker, J. Chem. Phys. 47, 1953 (1967).
14.W. H. Fink, J. Chem. Phys. 49, 5054 (1968).
15.M. Krauss, J. Res. Natl. Bur. Stand. 68A, 635 (1964).
16.E. F. Hayes (unpublished calculations on ).
17.J. W. Moskowitz and M. C. Harrison, J. Chem. Phys. 43, 3550 (1965).
18.S. Rothenberg, P. Kollman, M. E. Schwartz, E. F. Hayes, and L. C. Allen, Int. J. Quantum Chem. Symp. 3, 715 (1970).
19.C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
20.Note that here the 2s orbital corresponds to a cusp and the 3s orbital is equivalent to the usual 2a orbital.
21.J. L. Whitten, J. Chem. Phys. 44, 359 (1966).
22.S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
23.E. F. Hayes and G. V. Pfeiffer, J. Chem. Phys. 47, 5168 (1967).
24.B. Roos, C. Salez, A. Veillard, and E. Clementi, “A General Program for Calculation of Atomic SCF Orbitals by the Expansion Method,” IBM Research and Development, San Jose, Calif. This program was adapted to a 7094 computer by Dr. A. K. Q. Siu. Two other basis sets were available—a basis set given by Stewart is of single zeta accuracy and a basis set given by Veillard is of double zeta accuracy. The first basis set was not accurate enough for these calculations while the second basis set was deemed more comprehensive than the basis sets on the fluorine atom. Therefore, a new double zeta basis set balanced more closely to the fluorines was constructed.
24.Mulliken has discussed this point—see R. S. Mulliken, J. Chem. Phys. 36, 3428 (1962).
25.Harold Basch (privately communicated, basis set similar to that reported in Ref. 10).
26.K. O‐ohata, H. Taketa, and S. Huzinaga, J. Chem. Phys. 21, 11 (1966).
27.I. Shavitt, Methods in Comput. Phys. 2, 1 (1963).
28.Here we mean that the total basis set for consisted of 1s, 2s, 3s, 2p, and 3d orbitals on beryllium and 1s, 2s, 3s, and 2p orbitals on the fluorines.
29.See James L. Gole, J. Chem. Phys. 58, 869 (1973), following article.
30.For a complete discussion of the ground‐state studies—James L. Gole, Edward F. Hayes, and A. K. Q. Siu (unpublished).
31.P. A. Akishin and M. Spiridinov, Sov. Phys. Crystallogr. 2, 472 (1957).
32.Further discussion of the nature of the molecular‐orbital correlation diagrams for is presented in Ref. 29 as part of a discussion of the nature of the low lying excited states of
33.Similar effects have been noted in other works on magnesium. See R. N. Zare, J. Chem. Phys. 45, 1966 (1966);
33.R. N. Zare, and J. Chem. Phys. 47, 3561 (1967);
33.Eleonore Trefftz and R. N. Zare, J. Quant. Spectrosc. Radiat. Transfer 9, 643 (1969).
34.Edward F. Hayes and James L. Gole, J. Chem. Phys. 55, 5132 (1971).
35.R. S. Mulliken, Rev. Mod. Phys. 14, 204 (1942).
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