A Method For The Determination Of The Hartree-fock Limit: Application To Closed-shell Atoms

A procedure based on the discretized version of the generator coordinate Hartree-Fock method is introduced to reach the Hartree-Fock SCF limit. The method represents a simple and efficient operation to reach a high level of accuracy of electronic energy. Problems of linear dependence and local minima of energy are controlled. Results for some closed-shell atoms are presented. © 1997 Elsevier Science B.V.39402/03/1595100Froese-Fischer, C., (1977) The Hartree-Fock Method for Atoms, , Wiley, New YorkRoothaan, C.C.J., (1951) Rev. Mod. Phys., 23, p. 69Roothaan, C.C.J., (1960) Rev. Mod. Phys., 32Koga, T., Watanabe, S., Takkar, A.J., (1995) Int. J. Quantum Chem., 54, p. 261Koga, T., Watanabe, S., Kanayama, K., Yasuda, R., Takkar, A.J., (1995) J. Chem. Phys., 103, p. 3000Bunge, C.F., Barrientos, J.A., Bunge, A.V., Cogordan, J.A., (1992) Phys. Rev. A, 46, p. 3691Bunge, C.F., Barrientos, J.A., Bunge, A.V., (1993) At. Data Nucl. Data Tables, 53, p. 113Mohallem, J.R., Dreizier, R.M., Trsic, M., (1986) Int. J. Quantum Chem. Symp., 20, p. 45Mohallem, J.R., (1992) Chem. Phys. Lett., 195, p. 457Löwdin, P.-O., (1970) Adv. Quantum Chem., 5, p. 185Mohallem, J.R., (1986) Z. Phys. D, 3, p. 339Neider, J.A., Mead, R., (1965) Comput. J., 7, p. 308Vetterling, W.T., Teukolsky, S.A., Press, W.H., Flannery, B.P., (1985) Numerical Recipes: The Art of Scientific Computing, , Cambridge University Press, New YorkCustodio, R., Giordan, M., Morgon, N.H., Goddard, J.D., (1992) Int. J. Quantum Chem., 42, p. 411Raffenetti, R.C., (1973) J. Chem. Phys., 59, p. 593

Development of a threshold positron spectrometer

We introduce a new positron spectroscopy experimental technique that we call threshold positron spectroscopy, by analogy with its similar threshold photoelectron spectroscopy. An apparatus that is being developed to explore this technique is described in this work.http://www.sciencedirect.com/science/article/B6TVT-4JW7WPW-3/1/a800a67732e0d75f39e5bc6014315e0