Ab initio study on the ground and low-lying excited states of cesium iodide (CsI)

The Journal of Chemical Physics
Yuzuru KurosakiAtsushi Yokoyama

Abstract

Potential energy curves (PECs) for the ground and low-lying excited states of the cesium iodide (CsI) molecule have been calculated using the internally contracted multireference configuration interaction calculation with single and double excitation method with the relativistic pseudopotentials. PECs for seven Lambda-S states, X 1Sigma+, 2 1Sigma+, 3Sigma+, 1Pi, and 3Pi are first calculated and then those for 13 Omega states are obtained by diagonalizing the matrix of the electronic Hamiltonian H(el) plus the effective one-electron spin-orbit (SO) Hamiltonian H(SO). Spectroscopic constants for the calculated ground X 0+-state PEC with the Davidson correction are found to agree well with the experiment. Transition dipole moments (TDMs) between X 0 and the other Omega states are also obtained and the TDM between X 0+ and A 0+ is predicted to be the largest and that between X 0+ and B 0+ is the second largest around the equilibrium internuclear distance. The TDMs between X 0+ and the Omega=1 states are estimated to be nonzero, but they are notably small as compared with those between the 0+ states. Finally, vibrational levels of the X 0+ PEC for the two isotopic analogs, (133)CsI and (135)CsI, are numerically obtained to investig...Continue Reading

References

Feb 3, 2004·The Laryngoscope·J P Windfuhr, F P Schwerdtfeger
Aug 3, 2005·Analytical and Bioanalytical Chemistry·George C Rhoderick
Dec 15, 2005·The Journal of Chemical Physics·Philipp MarquetandVolker Engel
Jan 28, 2006·The Journal of Chemical Physics·Qadir K TimerghazinGilles H Peslherbe

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Citations

Oct 17, 2009·The Journal of Chemical Physics·Yuzuru KurosakiAtsushi Yokoyama
Aug 18, 2012·The Journal of Chemical Physics·Yuzuru Kurosaki, Keiichi Yokoyama
Aug 10, 2011·The Journal of Chemical Physics·Yuzuru KurosakiKeiichi Yokoyama
Aug 4, 2015·The Journal of Physical Chemistry. a·Katarína ŠulkováFlorent Louis
Feb 21, 2018·The Journal of Physical Chemistry. a·D KhiriG Chambaud

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