期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 105, 期 14, 页码 3578-3582出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp002733b
关键词
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The change in hardness and chemical potential along a reaction coordinate has been studied on the basis of the finite difference formula for hardness and chemical potential. The conditions where the hardness profile can have an extremum along the reaction coordinate are identified. Numerical demonstrations of inversion of the NH3 molecule and CH3 radical and isomerization of HCN to HNC are given in support of the theoretical results.
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