Quantum Definition of Molecular Structure

Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics, despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Marko...

Full description

Saved in:
Bibliographic Details
Published in:Journal of the American Chemical Society 2024-01, Vol.146 (3), p.1760-1764
Main Authors: Lang, Lucas, Cezar, Henrique M., Adamowicz, Ludwik, Pedersen, Thomas B.
Format: Article
Language:English
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics, despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Markov chain Monte Carlo sampling and unsupervised machine learning. Application to the D3 + molecule unambiguously shows that it possesses an equilateral triangular structure. These results provide a major step forward in our understanding of the molecular structure from fundamental quantum principles.
ISSN:0002-7863
1520-5126
1520-5126
DOI:10.1021/jacs.3c11467