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Dimers of and Tautomerism between 2-Pyrimidinethiol and 2(1 H )-Pyrimidinethione: A Density Functional Theory (DFT) Study

✍ Scribed by Freeman, Fillmore; Po, Henry N.


Book ID
120628328
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
748 KB
Volume
110
Category
Article
ISSN
1089-5639

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Balint Kurti's Fourier grid Hamiltonian method is employed to obtain the molecular wave function and equilibrium bond length for H 2 and HF molecules. The density functional theory parameter, namely, the chemical hardness (Ξ·) value, was determined for some diatomic hydride molecules using this wave