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A new semiclassical method enables accurate nuclear wave packet propagation without a pre-fitted potential energy surface. This approach offers favorable scaling and extends to electronic transitions, matching experimental data for benzene fluorescence.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Chemical dynamics

Background:

  • Accurate simulation of nuclear dynamics is crucial for understanding chemical reactions and spectroscopy.
  • Existing methods like multiconfiguration time-dependent Hartree (MCTDH) often require computationally expensive prefitted potential energy surfaces.
  • There is a need for efficient methods that can handle multimode couplings and electronic transitions.

Purpose of the Study:

  • To introduce a novel on-the-fly, trajectory-based semiclassical scheme for time propagation of multiconfigurational nuclear wave packets (MCWPs).
  • To enable MCWP time propagation without relying on a prefitted global potential energy surface.
  • To extend the method to study transitions between electronic states.

Main Methods:

  • Development of an on-the-fly semiclassical scheme for MCWP time propagation.
  • Comparison with the matrix-product-state MCTDH method for formaldehyde dynamics.
  • Calculation of on-the-fly infrared spectra for benzene and simulation of benzene fluorescence incorporating Herzberg-Teller coupling.

Main Results:

  • The proposed semiclassical method achieves accurate wave packet propagation, validated by comparisons with the matrix-product-state MCTDH method.
  • On-the-fly infrared spectra of benzene calculated using this method show excellent agreement with experimental data.
  • The scheme successfully reproduces the characteristic vibronic structure in benzene fluorescence, including Herzberg-Teller coupling effects.

Conclusions:

  • The on-the-fly semiclassical approach provides an accurate and efficient alternative for nuclear wave packet propagation.
  • This method overcomes the limitation of requiring prefitted potential energy surfaces, offering computational advantages.
  • The scheme's applicability to electronic transitions and its ability to reproduce experimental spectroscopic features highlight its potential for complex chemical systems.