Multi-configuration electron-nuclear dynamics: An open-shell approach

被引：1

作者：

Wang, Cong ^{[1
]}

Ulusoy, Inga S. ^{[1
,2
]}

Aebersold, Lucas E. ^{[1
]}

Wilson, Angela K. ^{[1
]}

机构：

[1] Michigan State Univ, Dept Chem, 578 S Shaw Lane, E Lansing, MI 48824 USA

[2] Heidelberg Univ, Sci Software Ctr, Inst Sci Comp, Neuenheimer Feld 229, D-69120 Heidelberg, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2021年 / 155卷 / 15期

基金：

美国国家科学基金会;

关键词：

DEPENDENT SCHRODINGER-EQUATION; WAVE-PACKET REPRESENTATION; BOSE-EINSTEIN CONDENSATION; POTENTIAL-ENERGY CURVES; FOURIER METHOD SOLUTION; QUANTUM DYNAMICS; TRANSITION; SCATTERING; STATES; BOND;

D O I：

10.1063/5.0063478

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 multi-configuration electron-nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Applications to light-element diatomics including equilibrium geometries, electronic energies, dipole moments, and absorption spectra are presented. The von Neumann entropies for different spin states of a LiH molecule are compared.

引用

页数：11

共 50 条

[21] Electron-Nuclear Spin Dynamics in Semiconductor QDs
Kuznetsova, M. S.
APPLIED MAGNETIC RESONANCE, 2017, 48 (07) : 635 - 655
[22] ELECTRON-NUCLEAR DYNAMICS OF MOLECULAR-SYSTEMS
DIZ, A
OHRN, Y
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, : 11 - 21
[23] DYNAMICS OF ELECTRON-NUCLEAR SPIN SYSTEMS IN SOLID
POMORTSEV, VV
ZHURNAL EKSPERIMENTALNOI I TEORETICHESKOI FIZIKI, 1977, 72 (01): : 180 - 183
[24] Calculation of cross sections in electron-nuclear dynamics
Cabrera-Trujillo, R
Sabin, JR
Deumens, E
Öhrn, Y
ADVANCES IN QUANTUM CHEMISTRY, VOL 47: A TRIBUTE VOLUME IN HONOR OF PROFESSOR OSVALDO GOSCINSKI, 2004, 47 : 253 - 274
[25] Geometric picture for coupled electron-nuclear dynamics
Chernyak, V
Mukamel, S
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (02) : 799 - 811
[26] A MODEL FOR ELECTRON-NUCLEAR DYNAMICS OF A MONATOMIC CHAIN
CALAIS, JL
DEUMENS, E
OHRN, Y
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (05): : 3989 - 4003
[27] Electronic structures and reaction dynamics of open-shell species
Zhang, Jingsong
Head-Gordon, Martin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (23) : 4699 - 4700
[28] Theoretical modeling of open-shell molecules in solution:: a QM/MM molecular dynamics approach
Brancato, Giuseppe
Rega, Nadia
Causa, Mauro
Barone, Vincenzo
THEORETICAL CHEMISTRY ACCOUNTS, 2008, 120 (4-6) : 499 - 506
[29] Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
Giuseppe Brancato
Nadia Rega
Mauro Causà
Vincenzo Barone
Theoretical Chemistry Accounts, 2008, 120 : 499 - 506
[30] RELATIVISTIC CONFIGURATION-INTERACTION CALCULATIONS FOR OPEN-SHELL ATOMIC SYSTEMS
KOC, K
ISHIKAWA, Y
KAGAWA, T
CHEMICAL PHYSICS LETTERS, 1994, 231 (4-6) : 407 - 413

← 1 2 3 4 5 →