Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Chemical Reaction Observed with “Computer Microscope" –Reaction of Water and Carbon Dioxide–
Akira IKUOTomomi ICHIKAWAShousuke TERATANI
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2000 Volume 6 Issue 2 Pages 45-54

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Abstract

In the reaction of hydration of carbon dioxide, a carbon dioxide molecule reacts favorably with the water-dimer (2) than the water-monomer (1). The results of semi-empirical calculation using MOPAC agree with the results of the ab initio calculation reported previously (Fig. 6). The present reaction system is visualized by the computer-graphics animation based on the results of the MOPAC calculation.

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© 2000 by the Chemical Software Society of Japan
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