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Updated: Jun 27, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Gaussians for Electronic and Rovibrational Quantum Dynamics.

Aleksander P Woźniak¹, Ludwik Adamowicz², Thomas Bondo Pedersen³

¹Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.

The Journal of Physical Chemistry. A

|April 30, 2024

Summary

This summary is machine-generated.

This study shows that fully flexible explicitly correlated Gaussian (FFECG) functions can accurately describe complex molecular dynamics driven by attosecond laser pulses, overcoming limitations of the Born-Oppenheimer approximation.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Gradient Echo Quantum Memory in Warm Atomic Vapor

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Published on: November 11, 2013

Area of Science:

Quantum mechanics
Molecular dynamics
Laser physics

Background:

The Born-Oppenheimer approximation is insufficient for molecules interacting with attosecond laser pulses.
Laser-matter interactions create complex coupled electronic-nuclear wave packets.
Explicitly correlated Gaussian (ECG) functions are effective for non-Born-Oppenheimer calculations.

Purpose of the Study:

To investigate the capability of fully flexible ECGs (FFECGs) in capturing laser-driven molecular dynamics.
To demonstrate FFECGs' potential for describing coupled electronic-nuclear motion beyond the Born-Oppenheimer approximation.

Main Methods:

Utilized fully flexible ECGs (FFECGs) as a basis set.
Performed a proof-of-principle study on model systems (hydrogen atom, Morse potential).
Fitted FFECG linear combinations to accurate wave function data from real-space grids.

Main Results:

FFECGs successfully captured intricate electronic and rovibrational dynamics.
Demonstrated a compact description of laser-driven molecular motion.
Validated FFECGs for non-Born-Oppenheimer dynamics.

Conclusions:

FFECGs offer a promising approach for accurate simulations of attosecond laser-driven molecular dynamics.
This method overcomes the limitations of the Born-Oppenheimer approximation for strong-field phenomena.