ATOMIC AND MOLECULAR PHYSICS |
|
|
|
|
Interpretation of the Experimental Electron Momentum Spectra of 5e1/2 and 5e3/2 Orbitals of CF3I with Relativistic Calculations |
LIU Kun, NING Chuan-Gang, DENG Jing-Kang |
Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 |
|
Cite this article: |
LIU Kun, NING Chuan-Gang, DENG Jing-Kang 2010 Chin. Phys. Lett. 27 073403 |
|
|
Abstract With our newly developed method, we calculate the spin-orbit splitting states 5e1/2 and 5e3/2 of the CF3I molecule incorporating the relativistic effects. Our theoretical results agree excellently with the recent experimental observations. The present study shows that relativistic effects can evidently change the electron momentum distributions of molecular orbitals when a medium Z element is included, such as iodine.
|
Keywords:
34.80.Gs
31.15.aj
|
|
Received: 08 March 2010
Published: 28 June 2010
|
|
PACS: |
34.80.Gs
|
(Molecular excitation and ionization)
|
|
31.15.aj
|
(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
|
|
|
|
|
[1] Pyykko P 1988 Chem. Rev. 88 563 [2] Reiher M and Hess B 2000 Modern Methods and Algorithms of Quantum Chemistry ed Grotendorst J (Jülich: Jülich Research Center) [3] Cook J P D et al 1984 Phys. Rev. Lett. 52 1116 [4] Frost L et al 1986 J. Phys. B: At. Mol. Phys. 19 4063 [5] Ren X G et al 2006 Phys. Rev. A 73 042714 [6] Li Z J et al 2008 Chem. Phys. Lett. 457 45 [7] Liu K et al 2009 Phys. Rev. A 80 022716 [8] Liu K et al 2010 J. At. Mol. Phys. 27 195 (in Chinese) [9] Weigold E and McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer Academic) [10] Ning C G et al 2005 Chin. Phys. 14 2467 [11] Wu X J et al 2005 Chin. Phys. Lett. 22 1649 [12] Shan X et al 2006 J. Chem. Phys. 125 154307 [13] Yang T C et al 2006 Chin. Phys. Lett. 23 1157 [14] Zhang S F et al 2006 Chin. Phys. Lett. 23 583 [15] Ning C G et al 2008 Chin. Phys. B 17 1729 [16] Guerra C F et al 1998 Theor. Chem. Acc. 99 391 [17] Velde G T et al 2001 J. Comput. Chem. 22 93 [18] Duffy P et al 1994 Phys. Rev. A 50 4707 [19] Vanlenthe E et al 1994 J. Chem. Phys. 101 9783 [20] Ning C G et al 2008 Chem. Phys. 343 19 [21] Yates B W et al 1986 J. Chem. Phys. 85 3840
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|