Calculation of bond dissociation energie
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Zhiru Li; Fu-Ming Tao; Yuh-Kang Pan
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Article
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1996
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John Wiley and Sons
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English
⚖ 439 KB
## m Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D,, of 24 diatomic molecules and ions. The calculated values of D,, are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond le