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- W2398342372 abstract "An empirical potential energy function based on the interactions of the electrons and nuclei in molecules has been developed and tested. The potential energy of interaction is approximated by the sum of the coulombic interactions between all point charge centers (electrons and nuclei), an exponential repulsion to repre- sent electron-electron overlap repulsion, and an R-6 (R = distance) attraction to simulate dispersion and other at- tractive energies between the heavy atom fragments of the molecules. The parameters of the potential energy func- tion have been determined from experimental gas-phase and crystal data. The results indicate that both intramolecular and inter- molecular interaction energies can be treated with the same set of parameters. In comparison to other empirical interaction potentials now in use, there are fewer inde- pendent parameters, there is no need for intrinsic torsional potentials to obtain the correct rotational barriers, and there is no need for special hydrogen bonding functions to account for the directionality and energetics of hydrogen bonding." @default.
- W2398342372 created "2016-06-24" @default.
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- W2398342372 date "2016-01-01" @default.
- W2398342372 modified "2023-09-24" @default.
- W2398342372 title "A New Approach to Empirical Intermole( Energy Functions. I. Description of Mode" @default.
- W2398342372 hasPublicationYear "2016" @default.
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