Development of multi-mode diabatic spin-orbit models at arbitrary order

Weike T, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108.

Download
Es wurde kein Volltext hochgeladen. Nur Publikationsnachweis!
Zeitschriftenaufsatz | Veröffentlicht | Englisch
Autor
;
Abstract / Bemerkung
The derivation of diabatic spin-orbit (SO) Hamiltonians is presented, which are expanded in terms of nuclear coordinates to arbitrary order including the treatment of multi-mode systems, having more than one mode of the same symmetry. The derivation is based on the microscopic Breit-Pauli SO operator and the consequent utilization of time reversal and spatial symmetry transformation properties of basis functions and coordinates. The method is demonstrated for a set of E-2 and (2)A(1) states in C-3v* (double group) symmetry, once for a 3D case of one a(1) and one e mode and once for a 9D case of three a(1) and three e coordinates. It is shown that the general structure of the diabatic SO Hamiltonian only depends on the basis states and is strictly imposed by time reversal symmetry. The resulting matrix can be expressed easily by a power series using six parametrized structure matrices as expansion coefficients multiplied by the associated monomials in terms of symmetrized coordinates. The explicit example presented here provides a full-dimensional diabatic SO model for methyl halide cations, which will be studied in the future. (C) 2016 AIP Publishing LLC.
Erscheinungsjahr
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
144
Ausgabe
10
Art.-Nr.
104108
ISSN
eISSN
PUB-ID

Zitieren

Weike T, Eisfeld W. Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS. 2016;144(10): 104108.
Weike, T., & Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10), 104108. doi:10.1063/1.4943116
Weike, T., and Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS 144:104108.
Weike, T., & Eisfeld, W., 2016. Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10): 104108.
T. Weike and W. Eisfeld, “Development of multi-mode diabatic spin-orbit models at arbitrary order”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 104108.
Weike, T., Eisfeld, W.: Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS. 144, : 104108 (2016).
Weike, Thomas, and Eisfeld, Wolfgang. “Development of multi-mode diabatic spin-orbit models at arbitrary order”. JOURNAL OF CHEMICAL PHYSICS 144.10 (2016): 104108.

44 References

Daten bereitgestellt von Europe PubMed Central.

Relativistic effects in chemistry: more common than you thought.
Pyykko P., Annu Rev Phys Chem 63(), 2012
PMID: 22404585

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
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

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
Spin-vibronic quantum dynamics for ultrafast excited-state processes.
Eng J, Gourlaouen C, Gindensperger E, Daniel C., Acc. Chem. Res. 48(3), 2015
PMID: 25647179

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Relativistic E x T Jahn-Teller effect in tetrahedral systems.
Poluyanov LV, Domcke W., J Chem Phys 129(22), 2008
PMID: 19071902

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
The (E + A) × (e + a) Jahn-Teller and pseudo-Jahn-Teller Hamiltonian including spin-orbit coupling for trigonal systems.
Bhattacharyya S, Opalka D, Poluyanov LV, Domcke W., J Phys Chem A 118(51), 2014
PMID: 25207676

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 26979682
PubMed | Europe PMC

Suchen in

Google Scholar