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- W2379616720 abstract "The density function(B3LYP) method has been used to optimize the possible ground-state structures of HCN and HNC molecules.The results show that for HCN molecule the ground state has C∞v symmetry and is in the X1∑+u state,its parameters of structure are RH-C=0.1066 nm,RC-N=0.1149 nm,De=18.88 eV,respectively,and for HNC molecule has C∞v symmetry and is in the X1∑+u state,its parameters of structure are RH-N=0.09996 nm,RN-C=0.1169 nm,De=18.256 eV,respectively.The potential energy functions of HCN and HNC,derived from the many-body expansion theory,describe correctly the configurations and the dissociation energies of the two ground-state molecules." @default.
- W2379616720 created "2016-06-24" @default.
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- W2379616720 date "2008-01-01" @default.
- W2379616720 modified "2023-09-25" @default.
- W2379616720 title "The potential energy surfaces of HCN and HNC molecules in the ground state" @default.
- W2379616720 hasPublicationYear "2008" @default.
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