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Finding Molecular Structure in Molecular Wavefunctions
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Molecular structure, one of the most central concepts of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Here, we propose a new definition of molecular structure applicable to arbitrary all-particle wavefunctions and implement a practical method based on Markov Chain Monte Carlo sampling and unsupervised machine learning. Application to the D3+ molecule shows unambiguously that it possesses an equilateral triangular structure. These results provide a major step forward in our understanding of molecular structure from fundamental physical principles.
American Chemical Society (ACS)
Title: Finding Molecular Structure in Molecular Wavefunctions
Description:
Molecular structure, one of the most central concepts of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts.
Here, we propose a new definition of molecular structure applicable to arbitrary all-particle wavefunctions and implement a practical method based on Markov Chain Monte Carlo sampling and unsupervised machine learning.
Application to the D3+ molecule shows unambiguously that it possesses an equilateral triangular structure.
These results provide a major step forward in our understanding of molecular structure from fundamental physical principles.
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