Mechanism of quantum chaos in molecular nonadiabatic electron dynamics

被引:0
|
作者
Takatsuka, Kazuo [1 ]
Arasaki, Yasuki [1 ]
机构
[1] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 06期
关键词
UNITARY GROUP-APPROACH; ERGODICITY;
D O I
10.1063/5.0219345
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 quantum nuclear kinematic interactions with electrons (or nonadiabatic interactions) are the inherent driving force that possibly causes a mixture of the adiabatic electronic states in molecules. Particularly in systems whose electron wavepackets lie in a densely quasi-degenerate electronic-state manifold where many-dimensional and many-state nonadiabatic interactions last continually, we have found before that those extensive mixings can lead to a quantum electronic-state chaos [K. Takatsuka and Y. Arasaki, J. Chem. Phys. 159, 074110 (2023)]. This chaos of electron dynamics is a new kind yet generic. This Communication identifies the mathematical/physical mechanism of this class of chaos by means of the collective coordinate analysis of the nonadiabatic interactions, along with the numerical applications to excited states of boron clusters. Some physical consequences of the present chaos are also discussed.
引用
收藏
页数:6
相关论文
共 50 条
  • [1] Nonadiabatic Molecular Quantum Dynamics with Quantum Computers
    Ollitrault, Pauline J.
    Mazzola, Guglielmo
    Tavernelli, Ivano
    PHYSICAL REVIEW LETTERS, 2020, 125 (26)
  • [2] PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics
    Fedorov, Dmitry A.
    Seritan, Stefan
    Fales, B. Scott
    Martinez, Todd J.
    Levine, Benjamin G.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (09) : 5485 - 5498
  • [3] Ab Initio Nonadiabatic Quantum Molecular Dynamics
    Curchod, Basile F. E.
    Martinez, Todd J.
    CHEMICAL REVIEWS, 2018, 118 (07) : 3305 - 3336
  • [4] Nonadiabatic quantum molecular dynamics with detailed balance
    Daligault, Jerome
    Mozyrsky, Dmitry
    PHYSICAL REVIEW B, 2018, 98 (20)
  • [5] Quantum trajectory simulation for nonadiabatic molecular dynamics
    Li Xiao-Ke
    Feng Wei
    ACTA PHYSICA SINICA, 2017, 66 (15)
  • [6] Electron-nuclear quantum dynamics of diatomic molecules: nonadiabatic signatures in molecular spectra
    Aebersold, Lucas E.
    Ulusoy, Inga S.
    Wilson, Angela K.
    MOLECULAR PHYSICS, 2022, 120 (03)
  • [7] Quantum chaos induced by nonadiabatic coupling in wave-packet dynamics
    Higuchi, H
    Takatsuka, K
    PHYSICAL REVIEW E, 2002, 66 (03): : 1 - 035203
  • [8] SOLVATION DYNAMICS OF THE HYDRATED ELECTRON - A NONADIABATIC QUANTUM SIMULATION
    WEBSTER, FJ
    SCHNITKER, J
    FRIEDRICHS, MS
    FRIESNER, RA
    ROSSKY, PJ
    PHYSICAL REVIEW LETTERS, 1991, 66 (24) : 3172 - 3175
  • [10] Decoherent histories and nonadiabatic quantum molecular dynamics simulations
    Bittner, ER
    Rossky, PJ
    JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (20): : 8611 - 8618