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- W2554278349 abstract "DFT calculations on neutral rare gas dimers Rg2, where Rg = He, Ne, Ar, Kr, Xe and Rn are presented, including the first DFT study of Rn2. Augmented cc-pV5Z basis with two sets of functionals were used for dimers upto Kr2; separate bases were used for Xe and Rn dimers. Our results are in good agreement with experimental data, and are better than previous calculations of similar quality. Also, a large set of bond functions were found to be useful for calculation of some molecular properties more accurately. Further work is needed to establish optimum choice of basis set and functional." @default.
- W2554278349 created "2016-11-30" @default.
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- W2554278349 date "2015-01-01" @default.
- W2554278349 modified "2023-09-24" @default.
- W2554278349 title "DFT STUDIES OF RARE-GAS DIMERS FROM HE2 TO RN2" @default.
- W2554278349 hasPublicationYear "2015" @default.
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