A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation
Ndome H, Welsch R, Eisfeld W (2012)
The Journal of Chemical Physics 136(3): 34103.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Einrichtung
Abstract / Bemerkung
A new method has been developed to generate fully coupled potential energy surfaces including derivative and spin-orbit coupling. The method is based on an asymptotic (atomic) representation of the molecular fine structure states and a corresponding diabatization. The effective relativistic coupling is described by a constant spin-orbit coupling matrix and the geometry dependence of the coupling is accounted for by the diabatization. This approach is very efficient, particularly for certain systems containing a very heavy atom, and yields consistent results throughout nuclear configuration space. A first application to a diatomic system is presented as proof of principle and is compared to accurate ab initio calculations. However, the method is widely applicable to general polyatomic systems in full dimensionality, containing several relativistic atoms and treating higher order relativistic couplings as well. (C) 2012 American Institute of Physics. [doi:10.1063/1.3675846]
Erscheinungsjahr
2012
Zeitschriftentitel
The Journal of Chemical Physics
Band
136
Ausgabe
3
Art.-Nr.
34103
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/2474368
Zitieren
Ndome H, Welsch R, Eisfeld W. A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics. 2012;136(3): 34103.
Ndome, H., Welsch, R., & Eisfeld, W. (2012). A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics, 136(3), 34103. doi:10.1063/1.3675846
Ndome, Hameth, Welsch, Ralph, and Eisfeld, Wolfgang. 2012. “A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 136 (3): 34103.
Ndome, H., Welsch, R., and Eisfeld, W. (2012). A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics 136:34103.
Ndome, H., Welsch, R., & Eisfeld, W., 2012. A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics, 136(3): 34103.
H. Ndome, R. Welsch, and W. Eisfeld, “A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation”, The Journal of Chemical Physics, vol. 136, 2012, : 34103.
Ndome, H., Welsch, R., Eisfeld, W.: A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics. 136, : 34103 (2012).
Ndome, Hameth, Welsch, Ralph, and Eisfeld, Wolfgang. “A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 136.3 (2012): 34103.
Daten bereitgestellt von European Bioinformatics Institute (EBI)
9 Zitationen in Europe PMC
Daten bereitgestellt von Europe PubMed Central.
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices.
Xie C, Zhu X, Yarkony DR, Guo H., J Chem Phys 149(14), 2018
PMID: 30316273
Xie C, Zhu X, Yarkony DR, Guo H., J Chem Phys 149(14), 2018
PMID: 30316273
Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.
Eisfeld W, Viel A., J Chem Phys 146(3), 2017
PMID: 28109228
Eisfeld W, Viel A., J Chem Phys 146(3), 2017
PMID: 28109228
An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method.
Wittenbrink N, Eisfeld W., J Chem Phys 146(14), 2017
PMID: 28411618
Wittenbrink N, Eisfeld W., J Chem Phys 146(14), 2017
PMID: 28411618
Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians.
Zeng T, Seidu I., Phys Chem Chem Phys 19(18), 2017
PMID: 28417124
Zeng T, Seidu I., Phys Chem Chem Phys 19(18), 2017
PMID: 28417124
Development of multi-mode diabatic spin-orbit models at arbitrary order.
Weike T, Eisfeld W., J Chem Phys 144(10), 2016
PMID: 26979682
Weike T, Eisfeld W., J Chem Phys 144(10), 2016
PMID: 26979682
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces.
Venghaus F, Eisfeld W., J Chem Phys 144(11), 2016
PMID: 27004865
Venghaus F, Eisfeld W., J Chem Phys 144(11), 2016
PMID: 27004865
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz.
Wittenbrink N, Venghaus F, Williams D, Eisfeld W., J Chem Phys 145(18), 2016
PMID: 27846705
Wittenbrink N, Venghaus F, Williams D, Eisfeld W., J Chem Phys 145(18), 2016
PMID: 27846705
Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.
Westermann T, Eisfeld W, Manthe U., J Chem Phys 139(1), 2013
PMID: 23822305
Westermann T, Eisfeld W, Manthe U., J Chem Phys 139(1), 2013
PMID: 23822305
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
Ndome H, Eisfeld W., J Chem Phys 137(6), 2012
PMID: 22897249
29 References
Daten bereitgestellt von Europe PubMed Central.
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction.
Alexander MH, Capecchi G, Werner HJ., Science 296(5568), 2002
PMID: 11976448
Alexander MH, Capecchi G, Werner HJ., Science 296(5568), 2002
PMID: 11976448
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
Valero R, Truhlar DG., J Phys Chem A 111(35), 2007
PMID: 17691756
Valero R, Truhlar DG., J Phys Chem A 111(35), 2007
PMID: 17691756
Condon, 1970
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Effects of higher order Jahn-Teller coupling on the nuclear dynamics.
Viel A, Eisfeld W., J Chem Phys 120(10), 2004
PMID: 15267319
Viel A, Eisfeld W., J Chem Phys 120(10), 2004
PMID: 15267319
Higher order (A+E) multiply sign in circle e pseudo-Jahn-Teller coupling.
Eisfeld W, Viel A., J Chem Phys 122(20), 2005
PMID: 15945734
Eisfeld W, Viel A., J Chem Phys 122(20), 2005
PMID: 15945734
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
PMID: 16774406
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U., J Chem Phys 124(21), 2006
PMID: 16774406
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
On the R-dependence of the spin-orbit coupling constant: Potential energy functions of Xe(2) (+) by high-resolution photoelectron spectroscopy and ab initio quantum chemistry.
Zehnder O, Mastalerz R, Reiher M, Merkt F, Dressler RA., J Chem Phys 128(23), 2008
PMID: 18570498
Zehnder O, Mastalerz R, Reiher M, Merkt F, Dressler RA., J Chem Phys 128(23), 2008
PMID: 18570498
Export
Markieren/ Markierung löschen
Markierte Publikationen
Web of Science
Dieser Datensatz im Web of Science®Quellen
PMID: 22280740
PubMed | Europe PMC
Suchen in