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蔡政亭
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期刊论文
An ab initio study of the potential energy surfaces for Na+12 system
Chemical Physics Letters 355(2002)285-288，-0001，（）：
Three ab initio potential energy surfaces of 2B2, 2A1 and 2R states for the Na+12 collision system are calculated on the QCISD(T)/LANL2DZ level. Three reaction channels, neutral reaction, chemical ionization and collision ionization, have been obtained based on analyzing the minimum energy reaction paths. The valence potential energy surfaces 2A1 and the ionic state 2B2 are crossed approximately at Rc=0.508nm. Na+I2→Na++I2 is an electronic non-adiabatic process.
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