Computational Consequences of Neglected First-Order van der Waals Forces
Abstract
We have computed the widely neglected first-order interaction between neutral atoms. At interatomic separations typical of condensed media, it is nearly equal to the 1/r^6 second-order London energy inferred from interactions in gasses. Our results, without the exchange forces that lead to covalent bonding, suggest that the quality of non-bonding attraction between neutral atoms of molecules in condensed media differs from the 1/r^6 form usually ascribed to it. If we add first-order and all second-order terms, we obtain energies nearly five times the 1/r^6 London energies which dominate only at the atomic separations found in gasses. For computation, we propose a practical, accurate form of energy to replace the qualitatively inaccurate Lennard-Jones and harmonic forms casually assumed to hold at the interatomic separations found in condensed media.
- Publication:
-
arXiv e-prints
- Pub Date:
- December 2003
- DOI:
- 10.48550/arXiv.q-bio/0312005
- arXiv:
- arXiv:q-bio/0312005
- Bibcode:
- 2003q.bio....12005C
- Keywords:
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- Quantitative Biology - Biomolecules;
- Quantitative Biology - Quantitative Methods
- E-Print:
- 5 pages, 4 figures, minor changes of wording, fixed typo in Eq.(7)