By Ad van der Avoird (auth.), Bernard Pullman (eds.)
Read or Download Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, April 13–16, 1981 PDF
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Additional resources for Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, April 13–16, 1981
F . tr eatment only . With monocati on s, Edi sp may repre sent 25 %of ETOT ; i ts negl ec t will th en depend on th e accurac y ne ed ed . Wi t h neutral at oms, the di sper si on ener gy i s largely or mainly re sponsible f or the s t ab ili t y of the s yst em. It t hen must not b e neglec t ed i n the s e cases . IV. SYSTEMS I NVOLVING LOW - POLARITY MOLECULES We hav e been spe ci al l y intere sted in the study of systems i nvol v i ng at least on e , or t wo , l ow-polarity mole cule s. As s een , Edisp has to be included in the tr eatme nt .
0222) thus the charge transfer character of the binding shouLd not be drasticaLLy aLtered. Moreover the eLectrostatic interact i ons computed without the d orbitaLs show an evoLution quaLitativeLy simiLar to that obtained with the d orbitaLs in the most attractive regions). After this optimization, the interaction energies were recomputed incLuding the d orbitaLs with partiaL reoptimization onLy : the resuLts of both computations are given in tabLe V. It appears that among the essentiaL three regions 81' 82' and E defined earLier, the externaL site E is by far the most favorabLe: the strong shortening of the equiLibrium distance in this region indicates the sizeabLe infLuence of the charge transfer component which is iLLustrated further by the vaLues of the gLobaL eLectron popuLation transferred to 502 in the compLex (uncorrected, vide infra).
KOCHANSKI REFERENCES 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. Claverie, P. : 1978, "Intermolecular Interactions from Diatomics to Biopolymers", Ed. B. , p. 69. J. : 1980, Mol. , 39, p. 1249. F. : 1975, Mol. , 29, p. 693. F. : 1975, Theor. Chim. Acta, 39, p. 329. F. : 1973, J. Chern. , 59, p , 4637 ; 1974, J. Chem. , 60, p. 3690. Kochanski, E. : 1974, Chern. Phys. Letters, 28, p. 471. Roos , B. : 1972, Chern. Phy s , Letters, 15, p.