On the Photoionization Spectrum of Propyne: A Fully ab Initio Simulation of the Low-Energy Spectrum Including the Jahn–Teller Effect and the Spin–Orbit Interaction

Sara Marquez; Joseph Dillon; David R. Yarkony

doi:10.1021/jp403745q

On the Photoionization Spectrum of Propyne: A Fully ab Initio Simulation of the Low-Energy Spectrum Including the Jahn–Teller Effect and the Spin–Orbit Interaction

The Journal of Physical Chemistry A ◽

10.1021/jp403745q ◽

2013 ◽

Vol 117 (46) ◽

pp. 12002-12010 ◽

Cited By ~ 9

Author(s):

Sara Marquez ◽

Joseph Dillon ◽

David R. Yarkony

Keyword(s):

Energy Spectrum ◽

Ab Initio ◽

Orbit Interaction ◽

Low Energy ◽

Teller Effect ◽

Spin Orbit ◽

Ab Initio Simulation ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Photoionization Spectrum

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The Jahn-Teller effect and spin-orbit coupling in alkali trimers: Spectroscopic experiments and ab initio calculations

10.1063/1.4771745 ◽

2012 ◽

Author(s):

Andreas Hauser ◽

Carlo Callegari ◽

Wolfgang E. Ernst

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Orbit Coupling ◽

Teller Effect ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Jahn Teller ◽

Jahn Teller Effect

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Photoelectron spectroscopic study of the E⊗e Jahn–Teller effect in the presence of a tunable spin–orbit interaction. I. Photoionization dynamics of methyl iodide and rotational fine structure of CH3I+and CD3I+

The Journal of Chemical Physics ◽

10.1063/1.3547548 ◽

2011 ◽

Vol 134 (5) ◽

pp. 054308 ◽

Cited By ~ 15

Author(s):

M. Grütter ◽

J. M. Michaud ◽

F. Merkt

Keyword(s):

Fine Structure ◽

Spectroscopic Study ◽

Methyl Iodide ◽

Orbit Interaction ◽

Teller Effect ◽

Spin Orbit ◽

Spin Orbit Interaction ◽

Jahn Teller ◽

Jahn Teller Effect

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Ab initio calculations of the spin–orbit splitting in the C̃ state of CF4+ including the dynamical Jahn-Teller effect

The Journal of Chemical Physics ◽

10.1063/1.480961 ◽

2000 ◽

Vol 112 (9) ◽

pp. 4124-4131 ◽

Cited By ~ 2

Author(s):

Harry Sommerdijk ◽

Marc C. van Hemert

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Teller Effect ◽

Spin Orbit ◽

Orbit Splitting ◽

Spin Orbit Splitting ◽

Jahn Teller ◽

Jahn Teller Effect

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Jahn-Teller Effect And Spin-Orbit Interaction In Bi12SiO20:Ru

Journal of Physics Conference Series ◽

10.1088/1742-6596/398/1/012045 ◽

2012 ◽

Vol 398 ◽

pp. 012045

Author(s):

P Petkova

Keyword(s):

Orbit Interaction ◽

Teller Effect ◽

Spin Orbit ◽

Spin Orbit Interaction ◽

Jahn Teller ◽

Jahn Teller Effect

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Dynamical Jahn-Teller Effect in Paramagnetic Resonance Spectra: Orbital Reduction Factors and Partial Quenching of Spin-Orbit Interaction

Physical Review ◽

10.1103/physrev.138.a1727 ◽

1965 ◽

Vol 138 (6A) ◽

pp. A1727-A1740 ◽

Cited By ~ 770

Author(s):

Frank S. Ham

Keyword(s):

Orbit Interaction ◽

Teller Effect ◽

Spin Orbit ◽

Paramagnetic Resonance ◽

Spin Orbit Interaction ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Reduction Factors

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Photoelectron spectroscopic study of the E ⊗ e Jahn–Teller effect in the presence of a tunable spin–orbit interaction. II. Rovibronic analysis of the2E ground state of CH3CI+

Molecular Physics ◽

10.1080/00268976.2011.609143 ◽

2011 ◽

Vol 109 (17-18) ◽

pp. 2251-2266 ◽

Cited By ~ 8

Author(s):

M. Grütter ◽

F. Merkt

Keyword(s):

Spectroscopic Study ◽

Ground State ◽

Orbit Interaction ◽

Teller Effect ◽

Spin Orbit ◽

Spin Orbit Interaction ◽

Jahn Teller ◽

Jahn Teller Effect

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Photoelectron spectroscopic study of the E ⊗ e Jahn-Teller effect in the presence of a tunable spin-orbit interaction. III. Two-state excitonic model accounting for observed trends in the X̃2E ground state of CH 3X+(X=F, Cl , Br ,I) and CH 3Y(Y=O,S)

The Journal of Chemical Physics ◽

10.1063/1.4745002 ◽

2012 ◽

Vol 137 (8) ◽

pp. 084313 ◽

Cited By ~ 10

Author(s):

M. Grütter ◽

X. Qian ◽

F. Merkt

Keyword(s):

Spectroscopic Study ◽

Ground State ◽

Orbit Interaction ◽

Teller Effect ◽

Spin Orbit ◽

Spin Orbit Interaction ◽

Jahn Teller ◽

Jahn Teller Effect

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Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect

Physical Review B ◽

10.1103/physrevb.96.081115 ◽

2017 ◽

Vol 96 (8) ◽

Cited By ~ 31

Author(s):

Gergő Thiering ◽

Adam Gali

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Orbit Coupling ◽

Teller Effect ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nv Center ◽

Jahn Teller ◽

Jahn Teller Effect

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A classic case of Jahn–Teller effect theory revisited: Ab initio simulation of hyperfine coupling and pseudorotational tunneling in the 12E′ state of Na3

Chemical Physics ◽

10.1016/j.chemphys.2015.07.027 ◽

2015 ◽

Vol 460 ◽

pp. 2-13 ◽

Cited By ~ 2

Author(s):

Andreas W. Hauser ◽

Johann V. Pototschnig ◽

Wolfgang E. Ernst

Keyword(s):

Ab Initio ◽

Hyperfine Coupling ◽

Teller Effect ◽

Ab Initio Simulation ◽

Classic Case ◽

Effect Theory ◽

Jahn Teller ◽

Jahn Teller Effect

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New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

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