Ab-initio-based potential energy surfaces for complex molecules and molecular complexes

J. M. Bowman, B. J. Braams, S. Carter, C. Chen, G. Czakó, B. Fu, X. Huang, E. Kamarchik, A. R. Sharma, B. C. Shepler, Y. Wang, Z. Xie

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Abstract

The Born-Oppenheimer potential energy surface(s) underlies theoretical and computational chemistry (whether one considers a single or multiply coupled surfaces). The recent progress in representing these surfaces, rigorously obtained from electronic structure calculations, is the focus of this Perspective. Examples of potentials of complex molecules, namely, CH 3CHO, CH5+, and H5+, and molecular complexes, namely, water clusters, are given.

Original languageEnglish
Pages (from-to)1866-1874
Number of pages9
JournalJournal of Physical Chemistry Letters
Volume1
Issue number12
DOIs
Publication statusPublished - Jun 17 2010

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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    Bowman, J. M., Braams, B. J., Carter, S., Chen, C., Czakó, G., Fu, B., Huang, X., Kamarchik, E., Sharma, A. R., Shepler, B. C., Wang, Y., & Xie, Z. (2010). Ab-initio-based potential energy surfaces for complex molecules and molecular complexes. Journal of Physical Chemistry Letters, 1(12), 1866-1874. https://doi.org/10.1021/jz100626h