TITLE

Spin-orbit vibronic coupling in 3Π states of linear triatomic molecules

AUTHOR(S)
Mishra, Sabyashachi; Poluyanov, Leonid V.; Domcke, Wolfgang
PUB. DATE
April 2007
SOURCE
Journal of Chemical Physics;4/7/2007, Vol. 126 Issue 13, p134312
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The Renner-Teller vibronic-coupling problem of a 3Π electronic state of a linear molecule is analyzed with the inclusion of the spin-orbit coupling of the 3Π electronic state, employing the microscopic (Breit-Pauli) spin-orbit coupling operator for the two unpaired electrons. The 6×6 Hamiltonian matrix in a diabatic spin-electronic basis is obtained by an expansion of the molecular Hamiltonian in powers of the bending amplitude. The symmetry properties of the Hamiltonian with respect to the time-reversal operator and the relativistic vibronic angular momentum operator are analyzed. It is shown that there exists a linear vibronic-coupling term of spin-orbit origin, which has not been considered so far in the Renner-Teller theory of 3Π electronic states. While two of the six adiabatic electronic wave functions do not exhibit a geometric phase, the other four carry nontrivial topological phases which depend on the radius of the integration contour. The spectroscopic effects of the linear spin-orbit vibronic-coupling mechanism have been analyzed by numerical calculations of the vibronic spectrum for selected model examples.
ACCESSION #
24660222

 

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