Abstract
In this paper we report relativistic coupled-cluster calculations for tetrahedral RfCl4 We assumed the Gaussian nuclear model implemented in MOLFDIR and our universal basis set was contracted with the atomic balance and kinetic energy constraint as implemented in MOLFDIR. In our most extensive calculation 24 electrons were correlated and 144 virtual spinors were included in the active space. The correlation and total energies obtained for RfCl4 in this calculation were −0.2001 and −40538.3441 hartrees, respectively. Extensive calculations that correlate 30–40 electrons and include much larger active spinor spaces are in progress.
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References
Y.V. Lobanov, V.I. Kunetsov, V.A. Druin, V.P. Perelygin, K.A. Gavrilov, S.P. Tret’yakova, V.M. Plotko, G.N. Flerov and Y.T. Oganessian, Phys. Lett. 13, 73 (1964).
I. Zvara, Y.T. Chuburkov, R. Tsaletka, T.S. Zvarova, M.R. Shalaevskii and B.V. Shilov, Sov. Atomic Energy 21, 709 (1966).
A. Ghiorso, M. Nurmia, J. Harris, K. Eskola and P. Eskola, Phys. Rev. Lett. 22, 1317 (1969).
C.E. Bemis, Jr., R.J. Silva, D.C. Hensley, O.L. Keller, Jr., J.R. Tarrant, L.D. Hunt, P.F. Dither, RL. Hahn and C.D. Goodman, Phys. Rev. Lett. 31, 647 (1973).
A. Ghiorso, M. Nurmia, K. Eskola, J. Harris and P. Eskola, Phys. Rev. Lett. 22, 1498 (1970).
G.T. Seaborg and W.D. Loveland, The Elements Beyond Uranium, John Wiley, New York, 1990.
H.W. Gaeggeler, J. Radioanal. Nucl. Chem., Articles, 183, 261 (1994).
A. Turler, Radiochim. Acta 72, 7 (1996).
X. Schadel, Radiochim. Acta 70/71, 207 (1995).
B. Wierczinski, J. Alstad, K. Eberhardt, B. Eichler, H. Gaeggeler, G. Herrmann, D. Jost, A. Nahler, M. Pense-Maskow, A.V.R. Reddy, G. Skamemark, N. Trautman and A. Turler, Radiochim. Acta 69, 77 (1995).
S.N. Timokhin, A.B. Yakushev, H. Xu, V.P. Perelygin and I. Zvara, J. Radioanal. Nucl. Chem. Lett. 212, 31 (1996).
A.B. Yaushev, S.N. Timokhin, M.V. Vedeneev, X. Honggui and I. Zvara, J. Radioanal. Nucl. Chem., Articles, 205, 63 (1996).
S. Hofmann, Rep. Progr. Phys. 61, 639 (1998).
V. Ninov, K.E. Gregorich, W. Loveland, A. Ghiorso, D.C. Hoffman, D.M. Lee, H. Nitsche, W.J. Swiatecki, U.W. Kirbach, C.A. Laue, J.L. Adams, J.B. Path, D.A. Shaughnessy, D.A. Strellis and P.A. Wilk, Phys. Rev. Lett. 83, 1104 (1999).
I.P. Grant and N.C. Pyper, Nature 265, 715 (1977).
G.L. Malli (ed.), Relativistic Effects in Atoms, Molecules and Solids, NATO ASI Series B: Physics, vol. 87 (Aug. 1981, Vancouver, BC, Canada), Plenum Press, New York, 1983.
M.A.K. Lodhi, Superheavy Elements, Pergamon Press, Oxford, 1973.
K. Kumar, Superheavy Elements, IOP Publishing, Bristol, UK, 1989.
G.L. Malli, in Relativistic and Electron Correlation Effects in Molecules and Solids, NATO ASI Series B: Physics, vol. 318 (Aug. 1992, Vancouver, BC, Canada), Plenum Press,New York, pp. [bd1–16 (1994).
G.L. Malli and J. Styszynski, J. Chem. Phys. 101, 10736 (1994).
G.L. Malli and J. Styszynski, J. Chem. Phys. 104, 1012 (1996).
V.G. Pershina, Chem. Rev. 96, 1977 (1996).
G.L. Malli: “Ab-Initio All-Electron Fully Relativistic Dirac-Fock-Breit Calculations for Compounds of the Heaviest Elements: the Transactinides Rutherfordium through EkaAstatine Z=117”, invited lecture at Fourth Workshop on Physics and Chemistry of the Heaviest Elements, Göteborg, Sweden, June 1997.
G.L. Malli, in Transactinide Elements: Proceedings of the 41st Welch Conference on Chemical Research, October 1997, Welch Foundation, Houston, Texas, 1997, pp. 197–228.
G.L. Malli and J. Styszynski, J. Chem. Phys. 109, 4448 (1998).
G.L. Malli, J. Styszynski, E. Eliav, U. Kaldor and L. Visscher, “Relativistic Fock-Space Coupled-Cluster Calculations for Molecules with Heavy Elements: ThF4 and AuH”, Poster presented at the Research Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, European Research Conferences, April 1999, Acquafredda di Maratea, Italy.
G. Malli and J. Oreg, J. Chem. Phys. 63, 830 (1975).
L. Visscher, 0. Visser, P.J.C. Aerts, H. Merenga and W.C. Nieuwpoort, Comp. Phys. Comm. 81, 120 (1994).
G. Breit, Phys. Rev. 36, 553 (1930); ibid. 39, 616 (1932).
G.L. Malli, A.B.F. da Silva and Y. Ishikawa, Phys. Rev. A 47, 143 (1993).
G.L. Malli, A.B.F. da Silva and Y. Ishikawa J. Chem. Phys. 101, 6829 (1994).
G.L. Malli and Y. Ishikawa, J. Chem. Phys. 109, 8759 (1998).
J.-P. Desclaux, Atomic Data & Nucl. Data Tables 12, 311 (1973).
G.L. Malli, Relativistic coupled-cluster calculation on RfCl4 (unpublished results).
I, Lindgren, in Lecture Notes in Chemistry, Vol. 52, Many-Body Methods in Quantum Chemistry, U. Kaldor (ed.), Springer, Berlin, 1989, p. 293.
J. Paldus, in Relativistic and Electron Correlation Effects in Molecules and Solids; NATO-AS1 Ser. B, vol. 318, G.L. Malli (ed.), Plenum Press, New York, 1994, p. 207.
E. Eliav and U. Kaldor, Chem. Phys. Lett. 248, 405 (1996).
L. Visscher, K.G. Dyall and T.J. Lee, J. Chem. Phys. 105, 8769 (1996).
E. Eliav, U. Kaldor and B.A. Hess, J. Chem. Phys. 108, 3409 (1998).
I. Lindgren, Nucl. Instr. Meth. Phys. Res. B 31, 102 (1998).
J. Sucher, Phys. Rev. A 22, 348 (1980); ibid., Phys. Scr. 36 271 (1987).
W. Buchmuller and K. Dietz, Z Phys. C5, 45 (1980).
I. Lindgren and J. Morrison, Atomic Many-Body Theory, Springer-Verlag, Berlin, 1986.
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Malli, G.L. (2001). Relativistic Quantum Chemistry of Superheavy Transactinide Elements. In: New Trends in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/0-306-46951-0_13
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DOI: https://doi.org/10.1007/0-306-46951-0_13
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