Article ID Journal Published Year Pages File Type
5386902 Chemical Physics Letters 2009 5 Pages PDF
Abstract
A new potential energy surface is proposed for the reaction He+H2+→HeH++H using Full configuration interaction method and cc-pVQZ basis set. The root mean square deviation of the fit of this surface is 6 meV making it adequate for further investigations of the dynamics.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Revisiting the potential energy surface for the He+H2+→HeH++H reaction at the full configuration interaction level
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