The relativistic E×E Jahn–Teller effect revisited

Domcke, Wolfgang; Mishra, Sabyashachi; Poluyanov, Leonid V.

doi:10.1016/j.chemphys.2005.09.009

Cited by 46 publications

(27 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[40][41][42] The result of integration does not depend on the form of the closed contour for a given area. The phases ␥ 3 , ␥ 4 , ␥ 5 , and ␥ 6 exhibit a complicated dependence on the integration radius R. It can be seen from Eqs.…”

Section: ͑33͒mentioning

confidence: 99%

Spin-orbit vibronic coupling in Π3 states of linear triatomic molecules

Mishra

Poluyanov

Domcke

2007

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

The Renner-Teller vibronic-coupling problem of a 3Pi electronic state of a linear molecule is analyzed with the inclusion of the spin-orbit coupling of the 3Pi electronic state, employing the microscopic (Breit-Pauli) spin-orbit coupling operator for the two unpaired electrons. The 6x6 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 3Pi 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.

show abstract

Section: ͑33͒mentioning

confidence: 99%

Spin-orbit vibronic coupling in Π3 states of linear triatomic molecules

Mishra

Poluyanov

Domcke

2007

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…The above Hamiltonian is isomorphic to the Hamiltonian of the linear E · E Jahn-Teller (JT) effect with SO coupling in trigonal symmetry, see Ref. [47]. k is equivalent to the linear JT coupling parameter, while g is equivalent to the matrix elements of the A x r x + A y r y term of the SO coupling operator.…”

Section: The 2 P 1/2 -2 R 1/2 Resonance Casementioning

confidence: 99%

Study of strong Σ–Π and spin–orbit vibronic coupling effects in linear triatomic molecules

2006

Self Cite

View full text Add to dashboard Cite

“…26 In Ref. 1 the deeply discussed [27][28][29] relativistic E e problem for doublet states was extended to the high-spin states of alkali trimers. Since we are going to use the same formalism in this article, the derivation of the SO-corrected adiabatic potential energy surfaces is just briefly reviewed here.…”

Section: The Relativistic E ‹ E Jt Effectmentioning

confidence: 99%

Relativistic Jahn–Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 E4′←1 A42′ electronic transitions based on ab initio calculations

Hauser

Auböck

Callegari

et al. 2010

The Journal of Chemical Physics

View full text Add to dashboard Cite

We apply second-order multireference Rayleigh-Schrodinger perturbation theory to obtain the adiabatic potential energy surface of the 1 (4)A(2)(') lowest quartet state and the 2 (4)E(') excited state of K(3) and Rb(3). Both trimers show a typical Emultiply sign in circlee Jahn-Teller distortion in their 2 (4)E(') state, which is analyzed in terms of relativistic Jahn-Teller effect theory. Linear, quadratic, and spin-orbit coupling terms are extracted from the ab initio results and used to generate simulated spectra for a direct comparison with laser-induced fluorescence and magnetic circular dichroism spectra of alkali-doped helium nanodroplets [Aubock et al., J. Chem. Phys. 129, 114501 (2008)].

show abstract

The relativistic E×E Jahn–Teller effect revisited

Cited by 46 publications

References 21 publications

Spin-orbit vibronic coupling in Π3 states of linear triatomic molecules

Spin-orbit vibronic coupling in Π3 states of linear triatomic molecules

Study of strong Σ–Π and spin–orbit vibronic coupling effects in linear triatomic molecules

Relativistic Jahn–Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 E4′←1 A42′ electronic transitions based on ab initio calculations

Contact Info

Product

Resources

About