Quasiharmonic Vibrations of Water, Water Dimer, and Liquid Water from Principal Component Analysis of Quantum or QM/MM Trajectories

• Published in: Chemphyschem Vol. 4; no. 4; pp. 382 - 384
• Main Authors: Wheeler, Ralph A., Dong, Haitao, Boesch, Scott E.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 14.04.2003; WILEY‐VCH Verlag; Wiley
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); density functional calculations; Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; molecular dynamics; Molecular dynamics and other numerical methods; Physics; vibrational spectroscopy; water; Water; Inorganic compounds; Molecular dynamics method; Theoretical study; Liquid phase; molecular dynamics; Intermolecular interaction; Vibrational transition; density functional calculations; Vibrational modes; Density functional method; vibrational spectroscopy; Dimers; Ab initio calculations; Triatomic molecule
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.200390066

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).