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There are 16282 results for: content related to: Ab initio relativistic effective potentials with spin-orbit operators. VI. Fr through Pu

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    References

    Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science

    Markus Reiher, Alexander Wolf, Pages: 615–656, 2009

    Published Online : 22 JUN 2009, DOI: 10.1002/9783527627486.refs

  2. Effective Core Potential Approaches to the Chemistry of the Heavier Elements

    Reviews in Computational Chemistry, Volume 8

    Thomas R. Cundari, Michael T. Benson, M. Leigh Lutz, Shaun O. Sommerer, Pages: 145–202, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125854.ch3

  3. Ab initio study of K adsorption on a Ag(100) surface

    International Journal of Quantum Chemistry

    Volume 42, Issue 5, 5 June 1992, Pages: 1091–1099, Sanjukta Gayen and Walter C. Ermler

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560420502

  4. Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree–Fock method

    Journal of Computational Chemistry

    Volume 19, Issue 13, October 1998, Pages: 1526–1533, Young-Kyu Han, Cheolbeom Bae, Yoon Sup Lee and Sang Yeon Lee

    Version of Record online : 6 JAN 1999, DOI: 10.1002/(SICI)1096-987X(199810)19:13<1526::AID-JCC9>3.0.CO;2-S

  5. Kramers' unrestricted Hartree–Fock and second-order Møller–Plesset perturbation methods using relativistic effective core potentials with spin–orbit operators: Test calculations for HI and CH3I

    International Journal of Quantum Chemistry

    Volume 66, Issue 1, 1998, Pages: 91–98, Yong Suk Kim, Sang Yeon Lee, Won Seok Oh, Bo Hyun Park, Young Kyu Han, Su Jin Park and Yoon Sup Lee

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)66:1<91::AID-QUA7>3.0.CO;2-V

  6. Kramers' restricted hartree—fock method for polyatomic molecules using ab initio relativistic effective core potentials with spin—orbit operators

    Journal of Computational Chemistry

    Volume 13, Issue 5, June 1992, Pages: 595–601, Sang Yeon Lee and Yoon Sup Lee

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540130509

  7. Relativistic Quantum Chemistry

    Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part I, Volume 67

    K. Balasubramanian, Kenneth S. Pitzer, Pages: 287–319, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142936.ch5

  8. Relativistic calculations of dissociation energies and related properties

    International Journal of Quantum Chemistry

    Volume 25, Issue 1, January 1984, Pages: 131–148, Kenneth S. Pitzer

    Version of Record online : 19 APR 2005, DOI: 10.1002/qua.560250113

  9. You have free access to this content
    References

    Relativistic Quantum Chemistry, Second Edition

    Markus Reiher, Alexander Wolf, Pages: 675–724, 2014

    Published Online : 5 DEC 2014, DOI: 10.1002/9783527667550.refs

  10. Optimized Gaussian basis sets for use with relativistic effective (core) potentials: Li[BOND]Ar

    International Journal of Quantum Chemistry

    Volume 40, Issue 6, December 1991, Pages: 789–796, Nora M. Wallace, Jean P. Blaudeau and Russell M. Pitzer

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560400608

  11. Spin-Orbit Coupling in Molecules

    Reviews in Computational Chemistry, Volume 17

    Kenny B. Lipkowitz, Donald B. Boyd, Pages: 99–204, 2001

    Published Online : 26 DEC 2001, DOI: 10.1002/0471224413.ch3

  12. Spin-orbit (core) and core potential integrals

    International Journal of Quantum Chemistry

    Volume 40, Issue 6, December 1991, Pages: 773–780, Russell M. Pitzer and Nicholas W. Winter

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560400606

  13. Simple SCF method with spin-orbit interaction: SOSCF method

    International Journal of Quantum Chemistry

    Volume 74, Issue 5, 1999, Pages: 515–530, Osamu Takahashi, Ko Saito and Satoshi Yabushita

    Version of Record online : 23 JUL 1999, DOI: 10.1002/(SICI)1097-461X(1999)74:5<515::AID-QUA8>3.0.CO;2-A

  14. Generalized relativistic effective core potential: Theoretical grounds

    International Journal of Quantum Chemistry

    Volume 71, Issue 5, 1999, Pages: 359–401, A. V. Titov and N. S. Mosyagin

    Version of Record online : 3 JAN 1999, DOI: 10.1002/(SICI)1097-461X(1999)71:5<359::AID-QUA1>3.0.CO;2-U

  15. Optimized triple-zeta Gaussian basis sets for use with relativistic effective potentials

    International Journal of Quantum Chemistry

    Volume 49, Issue 6, 5 March 1994, Pages: 817–833, L. Fernández Pacios and P. C. Gómez

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560490606

  16. A reassessment of some restricted Hartree–Fock limit molecular energies and an investigation of the applicability of Ermler and Kern's procedure for their estimation

    Journal of Computational Chemistry

    Volume 2, Issue 3, Autumn (Fall) 1981, Pages: 334–346, Philip George, Mendel Trachtman and Charles W. Bock

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540020314

  17. Ab initio studies of the electronic structure of Be93, Be105, Be111, and Be123 clusters

    International Journal of Quantum Chemistry

    Volume 55, Issue 5, 5 September 1995, Pages: 393–410, R. B. Ross, C. W. Kern, R. M. Pitzer and W. C. Ermler

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560550504

  18. Ab initio models for Be81 and Be87 metal clusters

    International Journal of Quantum Chemistry

    Volume 38, Issue S24, 17/24 March 1990, Pages: 225–240, R. B. Ross, W. C. Ermler, V. Luañta, R. M. Pitzer and C. W. Kern

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560382423

  19. Ab initio vibrational transition dipole moments and intensities of formaldehyde

    Journal of Computational Chemistry

    Volume 9, Issue 2, March 1988, Pages: 95–106, Hsiuchin C. Hsieh and Walter C. Ermler

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540090202

  20. Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag2

    Journal of Computational Chemistry

    Volume 4, Issue 3, Autumn (Fall) 1983, Pages: 350–361, M. Klobukowski

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540040310