English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  The adiabatic limit of the exact factorization of the electron-nuclear wave function

Eich, F. G., & Agostini, F. (2016). The adiabatic limit of the exact factorization of the electron-nuclear wave function. The Journal of Chemical Physics, 145(5): 054110. doi:10.1063/1.4959962.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-174F-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-EC1D-6
Genre: Journal Article

Files

show Files
hide Files
:
1.4959962.pdf (Publisher version), 776KB
Name:
1.4959962.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2016
Copyright Info:
© AIP Publishing LLC. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.
License:
-
:
1604.05098v2.pdf (Preprint), 454KB
Name:
1604.05098v2.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2016
Copyright Info:
© F. G. Eich and F. Agostini

Locators

show
hide
Locator:
http://dx.doi.org/10.1063/1.4959962 (Publisher version)
Description:
-
Locator:
https://arxiv.org/abs/1604.05098 (Preprint)
Description:
-

Creators

show
hide
 Creators:
Eich, Florian G.1, Author              
Agostini, Federica2, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany, ou_persistent22              

Content

show
hide
Free keywords: Wave functions; Eigenvalues; Non adiabatic reactions; Nuclear masses; Non adiabatic couplings
 Abstract: We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end, we introduce a unit system that singles out the dependence on the electron-nuclear mass ratio of each term appearing in the equations of the exact factorization. We observe how non-adiabatic effects induced by the coupling to the nuclear motion affect electronic properties and we analyze the leading term, connecting it to the classical nuclear momentum. Its dependence on the mass ratio is tested numerically on a model of proton-coupled electron transfer in different non-adiabatic regimes.

Details

show
hide
Language(s): eng - English
 Dates: 2016-04-182016-07-172016-08-022016-08-07
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4959962
arXiv: 1604.05098
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 145 (5) Sequence Number: 054110 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226