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Quantumness of classical-trajectory-based methods for vibrational spectroscopy.

Jia-Xi Zeng1, Riccardo Conte1, Michele Ceotto1

  • 1Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.

The Journal of Chemical Physics
|November 20, 2025
PubMed
Summary
This summary is machine-generated.

Semiclassical (SC) dynamics accurately capture quantum effects in vibrational spectroscopy, outperforming classical, centroid molecular dynamics (CMD), and ring polymer molecular dynamics (RPMD) methods. SC methods are predominantly quantum, while CMD and RPMD remain largely classical.

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Area of Science:

  • * Computational Chemistry
  • * Quantum Mechanics
  • * Molecular Spectroscopy

Background:

  • * Vibrational spectra are computed via Fourier transforms of time correlation functions.
  • * Path-integral methods offer quantum mechanical representations.
  • * Various trajectory-based methods exist, differing in their quantum mechanical treatment.

Purpose of the Study:

  • * To assess the quantum mechanical nature of different trajectory-based methods for vibrational spectroscopy.
  • * To compare semiclassical (SC) dynamics, centroid molecular dynamics (CMD), ring polymer molecular dynamics (RPMD), and its thermostatted version (TRPMD) against classical and quasi-classical trajectory (QCT) methods.
  • * To evaluate the accuracy and characteristics of these methods for molecular vibrational spectroscopy.

Main Methods:

  • * Calculations performed using semiclassical (SC) dynamics, centroid molecular dynamics (CMD), ring polymer molecular dynamics (RPMD), and thermostatted RPMD (TRPMD).
  • * Comparison with classical and quasi-classical trajectory (QCT) simulations.
  • * Application to a three-dimensional anharmonic model and the gas-phase water molecule.

Main Results:

  • * Classical, QCT, CMD, and (T)RPMD spectra exhibit classical features like overtones and difference bands.
  • * Semiclassical (SC) calculations show minimal classical features, indicating a stronger quantum character.
  • * SC methods demonstrate superior accuracy compared to quantum mechanical values, outperforming CMD, RPMD, and TRPMD by an order of magnitude.

Conclusions:

  • * Semiclassical (SC) methods possess a predominant quantum character, capturing real-time coherence effects essential for accurate vibrational spectroscopy.
  • * CMD, RPMD, and TRPMD are predominantly classical, primarily accounting for anharmonicity related to zero-point energy or quantum statistical distributions.
  • * For molecular vibrational spectroscopy, SC methods are recommended for their superior quantum mechanical accuracy.