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Quasiharmonic Vibrations of Water, Water Dimer, and Liquid Water from Principal Component Analysis of Quantum or QM/MM Trajectories
Author(s) -
Wheeler Ralph A.,
Dong Haitao,
Boesch Scott E.
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200390066
Subject(s) - vibration , water dimer , molecular dynamics , quantum , principal component analysis , potential energy surface , dimer , molecular vibration , harmonic , harmonic analysis , liquid water , component (thermodynamics) , chemistry , physics , quantum mechanics , molecular physics , molecule , thermodynamics , hydrogen bond , mathematics , nuclear magnetic resonance , mathematical analysis , statistics
Beyond the harmonic approximation : Traditional methods of calculating molecular vibrations based on Wilson's FG matrices have remained unchanged for more than half a century. Condensed‐phase molecular vibrations require moving beyond the harmonic approximation. The authors test a new approach to calculating molecular vibrations based on statistical analysis of atomic configurations that sample the underlying quantum mechanical energy surface (see graphic).