Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

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 Persp...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2010-06, Vol.1 (12), p.1866-1874
Main Authors: 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
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
infrared spectra variational molecular opacity potential-energy surface dimensionality quantum calculations molecular spectroscopic database infrared transition intensities mu-m ab-initio line-intensities polyatomic-molecules carbon stars acetylene/vinylidene isomerization
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Summary: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, CH3CHO, CH5 +, and H5 +, and molecular complexes, namely, water clusters, are given.
ISSN:1948-7185
1948-7185
DOI:10.1021/jz100626h