A MODEL FOR ELECTRON-NUCLEAR DYNAMICS OF A MONATOMIC CHAIN

被引：9
|
作者：
CALAIS, JL [1 ]
DEUMENS, E [1 ]
OHRN, Y [1 ]
机构：
[1] UNIV UPPSALA, QUANTUM CHEM GRP, S-75120 UPPSALA, SWEDEN
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 05期
关键词：
D O I：
10.1063/1.467517
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electron nuclear dynamics (END) approach is developed for a linear chain in a parametrized model inspired by the PPP (Pariser-Parr-Pople) model. Particular attention is given to the model parameters, and the choice of basis functions in this time-dependent theory. The resulting equations of motion include electronic-vibrational couplings. Explicit analysis of the simplest model leads to coupling between the highest frequency longitudinal vibrational mode and the electrons.
引用
收藏
页码：3989 / 4003
页数：15
相关论文
共 50 条
  • [31] MCEND: An open-source program for quantum electron-nuclear dynamics
    Ulusoy, Inga S.
    Aebersold, Lucas E.
    Wang, Cong
    Wilson, Angela K.
    COMPUTER PHYSICS COMMUNICATIONS, 2025, 307
  • [32] Coupled electron-nuclear quantum dynamics through and around a conical intersection
    Albert, Julian
    Hader, Kilian
    Engel, Volker
    JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (06):
  • [33] Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine
    Polyak, Iakov
    Jenkins, Andrew J.
    Vacher, Morgane
    Bouduban, Marine E. F.
    Bearpark, Michael J.
    Robb, Michael A.
    MOLECULAR PHYSICS, 2018, 116 (19-20) : 2474 - 2489
  • [34] Electron-nuclear cross polarization
    Weis, V
    Griffin, RG
    SOLID STATE NUCLEAR MAGNETIC RESONANCE, 2006, 29 (1-3) : 66 - 78
  • [35] Electron-nuclear wave-packet dynamics through a conical intersection
    Hader, Kilian
    Albert, Julian
    Gross, E. K. U.
    Engel, Volker
    JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (07):
  • [36] Control of electron spin decoherence caused by electron-nuclear spin dynamics in a quantum dot
    Liu, Ren-Bao
    Yao, Wang
    Sham, L. J.
    NEW JOURNAL OF PHYSICS, 2007, 9
  • [37] Cavity-Correlated Electron-Nuclear Dynamics from First Principles
    Flick, Johannes
    Narang, Prineha
    PHYSICAL REVIEW LETTERS, 2018, 121 (11)
  • [38] Emergence of the Molecular Geometric Phase from Exact Electron-Nuclear Dynamics
    Martinazzo, Rocco
    Burghardt, Irene
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2024,
  • [39] Monitoring Nonadiabatic Electron-Nuclear Dynamics in Molecules by Attosecond Streaking of Photoelectrons
    Kowalewski, Markus
    Bennett, Kochise
    Rouxel, Jeremy R.
    Mukamel, Shaul
    PHYSICAL REVIEW LETTERS, 2016, 117 (04)
  • [40] Correlated electron-nuclear dissociation dynamics: classical versus quantum motion
    Thomas Schaupp
    Julian Albert
    Volker Engel
    The European Physical Journal D, 2017, 71
12345