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Predicting Intersystem Crossing Rates with AIMS-DFT Molecular Dynamics.

Dmitry A Fedorov1, Aleksandr O Lykhin1,2, Sergey A Varganov1

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This study enhances intersystem crossing rate predictions using ab initio multiple spawning (AIMS) molecular dynamics coupled with density functional theory (DFT). The new AIMS-DFT method shows improved accuracy compared to statistical nonadiabatic transition state theory (NA-TST).

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Area of Science:

  • Quantum Chemistry
  • Chemical Physics
  • Computational Chemistry

Background:

  • Accurate prediction of intersystem crossing (ISC) rates is crucial for chemistry, physics, and biology.
  • The ab initio multiple spawning (AIMS) molecular dynamics method was previously implemented using complete active space self-consistent field (CASSCF) for ISC processes.

Purpose of the Study:

  • To improve the computational efficiency and versatility of AIMS dynamics by interfacing it with density functional theory (DFT).
  • To investigate the impact of electronic structure methods (AIMS-DFT vs. AIMS-CASSCF) on ISC rate constants and triplet state lifetimes.
  • To compare AIMS simulation results with statistical nonadiabatic transition state theory (NA-TST).

Main Methods:

  • Developed and implemented an AIMS-DFT dynamics method.
  • Applied both AIMS-DFT and AIMS-CASSCF to study the GeH2 molecule.
  • Calculated ISC rates and lowest triplet state lifetimes.
  • Compared results with statistical NA-TST using Landau-Zener, weak coupling, and Zhu-Nakamura formulas.
  • Analyzed the convergence of AIMS rate constants.

Main Results:

  • AIMS-DFT and AIMS-CASSCF show excellent agreement, attributed to canceling effects of higher energy barriers and stronger spin-orbit coupling in DFT.
  • AIMS-DFT predicted rate constants are approximately twice as large as those from NA-TST.
  • The discrepancy is likely due to the importance of nonlocal interstate transitions not accounted for in NA-TST.

Conclusions:

  • The AIMS-DFT method provides a computationally efficient and versatile approach for studying ISC processes.
  • AIMS dynamics captures essential non-local effects in interstate transitions, leading to more accurate ISC rate predictions than statistical methods.
  • The study highlights the significant influence of electronic structure methods on ISC rate calculations.