The Quantum Chemistry alternative

Details The Quantum Chemistry alternative The Quantum Chemistry alternative

Nov 2000

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2000aipc..543..255e&link_type=abstract

ATOMIC AND MOLECULAR DATA AND THEIR APPLICATIONS: ICAMDATA Second International Conference. AIP Conference Proceedings, Volume

Physics

Rate Constants, Reaction Cross Sections, And Activation Energies, Calculations And Mathematical Techniques In Atomic And Molecular Physics, Molecular And Chemical Processes And Interactions

Scientific paper

This review paper presents illustrative cases showing how Quantum Chemistry calculations can be an alternative to laboratory experiments. After a short description of the basic concepts and methods used, the presentation is centered on the ability of computational chemistry to produce data pertinent to solving problems of astrophysical interest ranging from identification of new molecules to IR emission analysis and rate constants determinations. .

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