Higher order (A+E)circle times e pseudo-Jahn-Teller coupling

Eisfeld, Wolfgang; Viel, A

Higher order (A+E)circle times e pseudo-Jahn-Teller coupling

Eisfeld W, Viel A (2005)
JOURNAL OF CHEMICAL PHYSICS 122(20): 204317.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.1904594

Autor*in

Eisfeld, Wolfgang^UniBi ; Viel, A

Einrichtung

Fakultät für Chemie > Theoretische Chemie

Erscheinungsjahr

2005

Zeitschriftentitel

JOURNAL OF CHEMICAL PHYSICS

Band

122

Ausgabe

20

Art.-Nr.

204317

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/2339198

Zitieren

Eisfeld W, Viel A. Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS. 2005;122(20): 204317.

Eisfeld, W., & Viel, A. (2005). Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS, 122(20), 204317. https://doi.org/10.1063/1.1904594

Eisfeld, Wolfgang, and Viel, A. 2005. “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”. JOURNAL OF CHEMICAL PHYSICS 122 (20): 204317.

Eisfeld, W., and Viel, A. (2005). Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS 122:204317.

Eisfeld, W., & Viel, A., 2005. Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS, 122(20): 204317.

W. Eisfeld and A. Viel, “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”, JOURNAL OF CHEMICAL PHYSICS, vol. 122, 2005, : 204317.

Eisfeld, W., Viel, A.: Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS. 122, : 204317 (2005).

Eisfeld, Wolfgang, and Viel, A. “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”. JOURNAL OF CHEMICAL PHYSICS 122.20 (2005): 204317.

Daten bereitgestellt von European Bioinformatics Institute (EBI)

32 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond.
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Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.
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Zeng T, Seidu I., Phys Chem Chem Phys 19(18), 2017
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An extended E⊗e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH.
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Development of multi-mode diabatic spin-orbit models at arbitrary order.
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Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces.
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A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz.
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PMID: 27846705

Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.
Zhu X, Yarkony DR., J Chem Phys 140(2), 2014
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Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.
Eisfeld W, Vieuxmaire O, Viel A., J Chem Phys 140(22), 2014
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Pseudo Jahn-Teller coupling in trioxides XO3((0,1,-1)) with 22 and 23 valence electrons.
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Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure.
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Theoretical explanation of the low-lying ν(6) vibrational fundamental of the FSO3 radical by the linear vibronic coupling approach.
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Reaction surface approach to multimode vibronic coupling problems: general framework and application to furan.
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A new method to generate spin-orbit coupled potential energy surfaces: effective relativistic coupling by asymptotic representation.
Ndome H, Welsch R, Eisfeld W., J Chem Phys 136(3), 2012
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Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics.
Domcke W, Yarkony DR., Annu Rev Phys Chem 63(), 2012
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Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3.
Mondal P, Opalka D, Poluyanov LV, Domcke W., J Chem Phys 136(8), 2012
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On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: a distributed origins expansion approach.
Zhu X, Yarkony DR., J Chem Phys 136(17), 2012
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Computational determination of the Ã state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X and Ã states and full six-dimensional quantum dynamics.
Zhu X, Ma J, Yarkony DR, Guo H., J Chem Phys 136(23), 2012
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Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.
Ndome H, Eisfeld W., J Chem Phys 137(6), 2012
PMID: 22897249

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: a more general construction procedure and an analysis of the diabatic representation.
Zhu X, Yarkony DR., J Chem Phys 137(22), 2012
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On the construction of quasidiabatic state representations of bound adiabatic state potential energy surfaces coupled by accidental conical intersections: incorporation of higher order terms.
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PMID: 21280681

On the simulation of photoelectron spectra complicated by conical intersections: higher-order effects and hot bands in the photoelectron spectrum of triazolide (CH)2N3(-).
Dillon J, Yarkony DR, Schuurman MS., J Chem Phys 134(18), 2011
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Vibrational dynamics around the conical intersection: a study of methoxy vibrations on the X(2)E surface.
Nagesh J, Sibert EL., Phys Chem Chem Phys 12(29), 2010
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The simulated photoelectron spectrum of 1-propynide.
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On the determination of optimized, fully quadratic, coupled state quasidiabatic Hamiltonians for determining bound state vibronic spectra.
Zhu X, Yarkony DR., J Chem Phys 130(23), 2009
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The vibronic level structure of the cyclopentadienyl radical.
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Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method.
Papas BN, Schuurman MS, Yarkony DR., J Chem Phys 129(12), 2008
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Photoionization-induced dynamics of ammonia: ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation.
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U., J Chem Phys 124(21), 2006
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Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH3F.
Mahapatra S, Vallet V, Woywod C, Köppel H, Domcke W., J Chem Phys 123(23), 2005
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