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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

A direct ab initio molecular dynamics (MD) study on the benzophenone-water 1 : 1 complex.

Hiroto Tachikawa1, Tetsuji Iyama, Kohichi Kato

  • 1Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan. hiroto@eng.hokudai.ac.jp

Physical Chemistry Chemical Physics : PCCP
|July 10, 2009
PubMed
Summary

This study used ab initio molecular dynamics to investigate how water affects benzophenone's (Bp) absorption spectra. Zero-point energy and temperature significantly alter Bp(H2O) spectral properties, particularly the n-pi transition intensity.

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