Abstract

We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible. Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.

© 2011 Chinese Optics Letters

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2009

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

2007

Z. H. Zhu, Sci. China Ser. G Phys. Mech. Astron. 50, 581 (2007).

L. G. M. de Macedo, J. R. Sambrano, A. R. de Souza, and A. C. Borin, Chem. Phys. Lett. 440, 367 (2007).

2006

J. C. Berengut, V. V. Flambaum, and M. G. Kozlov, Phys. Rev. A 73, 012504 (2006).

2005

T. Fleig and L. Visscher, Chem. Phys. 311, 113 (2005).

2003

D. C. Morton, J. Astrophys. Suppl. Ser. 149, 205 (2003).

T. Saue and H. J. A. Jensen, J. Chem. Phys. 118, 522 (2003).

2002

T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002).

1999

T. Saue and H. J. A. Jensen, J. Chem. Phys. 111, 6211 (1999).

1997

T. Saue, K. Fagri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).

1991

S. Yamamoto and S. Saito, J. Astrophys. 370, L103 (1991).

1989

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

1983

K. Balasubramanian and S. P. Kenneth, J. Phys. Chem. 87, 2087 (1983).

Balasubramanian, K.

K. Balasubramanian and S. P. Kenneth, J. Phys. Chem. 87, 2087 (1983).

Berengut, J. C.

J. C. Berengut, V. V. Flambaum, and M. G. Kozlov, Phys. Rev. A 73, 012504 (2006).

Bieron, J.

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

Borin, A. C.

L. G. M. de Macedo, J. R. Sambrano, A. R. de Souza, and A. C. Borin, Chem. Phys. Lett. 440, 367 (2007).

Dyall, K. G.

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

Fagri, K.

T. Saue, K. Fagri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).

Fischer, C. F.

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

Flambaum, V. V.

J. C. Berengut, V. V. Flambaum, and M. G. Kozlov, Phys. Rev. A 73, 012504 (2006).

Fleig, T.

T. Fleig and L. Visscher, Chem. Phys. 311, 113 (2005).

Grant, I. P.

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

Gropen, O.

T. Saue, K. Fagri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).

Helgaker, T.

T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002).

T. Saue, K. Fagri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).

Indelicato, P.

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

Jensen, H. J. A.

T. Saue and H. J. A. Jensen, J. Chem. Phys. 118, 522 (2003).

T. Saue and H. J. A. Jensen, J. Chem. Phys. 111, 6211 (1999).

Johson, C. T.

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

Jonsson, P.

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

Kenneth, S. P.

K. Balasubramanian and S. P. Kenneth, J. Phys. Chem. 87, 2087 (1983).

Kozlov, M. G.

J. C. Berengut, V. V. Flambaum, and M. G. Kozlov, Phys. Rev. A 73, 012504 (2006).

Macedo, L. G. M. de

L. G. M. de Macedo, J. R. Sambrano, A. R. de Souza, and A. C. Borin, Chem. Phys. Lett. 440, 367 (2007).

Morton, D. C.

D. C. Morton, J. Astrophys. Suppl. Ser. 149, 205 (2003).

Parpia, F. A.

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

Plummer, E. P.

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

Pyykko, P.

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

Saito, S.

S. Yamamoto and S. Saito, J. Astrophys. 370, L103 (1991).

Sambrano, J. R.

L. G. M. de Macedo, J. R. Sambrano, A. R. de Souza, and A. C. Borin, Chem. Phys. Lett. 440, 367 (2007).

Saue, T.

T. Saue and H. J. A. Jensen, J. Chem. Phys. 118, 522 (2003).

T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002).

T. Saue and H. J. A. Jensen, J. Chem. Phys. 111, 6211 (1999).

T. Saue, K. Fagri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).

Souza, A. R. de

L. G. M. de Macedo, J. R. Sambrano, A. R. de Souza, and A. C. Borin, Chem. Phys. Lett. 440, 367 (2007).

Visscher, L.

T. Fleig and L. Visscher, Chem. Phys. 311, 113 (2005).

Yamamoto, S.

S. Yamamoto and S. Saito, J. Astrophys. 370, L103 (1991).

Zhu, Z. H.

Z. H. Zhu, Sci. China Ser. G Phys. Mech. Astron. 50, 581 (2007).

Chem. Phys.

T. Fleig and L. Visscher, Chem. Phys. 311, 113 (2005).

Chem. Phys. Lett.

L. G. M. de Macedo, J. R. Sambrano, A. R. de Souza, and A. C. Borin, Chem. Phys. Lett. 440, 367 (2007).

Computer Phys. Commun.

K. G. Dyall, I. P. Grant, C. T. Johson, F. A. Parpia, and E. P. Plummer, Computer Phys. Commun. 55, 425 (1989).

J. Astrophys.

S. Yamamoto and S. Saito, J. Astrophys. 370, L103 (1991).

J. Astrophys. Suppl. Ser.

D. C. Morton, J. Astrophys. Suppl. Ser. 149, 205 (2003).

J. Chem. Phys.

T. Saue and H. J. A. Jensen, J. Chem. Phys. 111, 6211 (1999).

T. Saue and H. J. A. Jensen, J. Chem. Phys. 118, 522 (2003).

J. Comput. Chem.

T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002).

J. Phys. Chem.

K. Balasubramanian and S. P. Kenneth, J. Phys. Chem. 87, 2087 (1983).

Mol. Phys.

T. Saue, K. Fagri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).

Phys. Rev. A

J. C. Berengut, V. V. Flambaum, and M. G. Kozlov, Phys. Rev. A 73, 012504 (2006).

J. Bieron, C. F. Fischer, P. Indelicato, P. Jonsson, and P. Pyykko, Phys. Rev. A 79, 052502 (2009).

Sci. China Ser. G Phys. Mech. Astron.

Z. H. Zhu, Sci. China Ser. G Phys. Mech. Astron. 50, 581 (2007).

Other

M. E. Rose, Relativistic Electron Theory (Wiley, New York, 1961).

H. Charlie, Introduction to Mathematical Physics (Prentice Hall, Englewood Cliffs, 1976).

J. F. Cornwell, Group Theory in Physics (Academic Press, London, 1994).

Z. Zhu, Atomic and Molecular Reaction Statics (in Chinese) (Science Press, Beijing, 2007).

W. Luding and C. Falter, Symmetries in Physics (Springer, Heidelberg, 1996).

M. Tinkham, Group Theory and Quantum Mechanics (McGraw-Hill, New York, 1964).

C. E. Moore, Natl. Stand. Ref. Data Ser. Natl. Bur. Stand. 3 (1975) Sect.5.

H. J. A. Jensen, T. Saue, and L. Visscher, "DIRAC, a relativistic ab initio electronic structure program, release DIRAC08" (2008).

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