The Meaning and Distribution of Atomic Charges in Molecules
作者： Karl Jug , Zvonimir B. Maksić
DOI: 10.1007/978-3-642-58179-3_7
关键词:
摘要: Various methods of representing changes in electron densities upon formation chemical bonds are briefly discussed. Virtues and shortcommings describing charge (re)distribution terms sets numbers, which can be identified as gross atomic populations, thoroughly considered subsequently. Experimental techniques yielding charges critically assessed it is concluded that ESCA spectroscopy gives the most straightforward transparent insight into distribution monopoles molecular systems. Applications concept rationalizing a number physical properties molecules described some detail. It properly defined possess grain truth their interpretive power stressed. Finally, prospects future developments sketched.
springer.com
sci-hub.st 参考文章(202)
R.F.W. Bader, T.T. Nguyen-Dang, Quantum Theory of Atoms in Molecules–Dalton Revisited Advances in Quantum Chemistry. ,vol. 14, pp. 63- 124 ,(1981) , 10.1016/S0065-3276(08)60326-3
D.E. Williams, Ji-Min Yan, Point-Charge Models for Molecules Derived from Least-Squares Fitting of the Electric Potential Advances in atomic and molecular physics. ,vol. 23, pp. 87- 130 ,(1988) , 10.1016/S0065-2199(08)60106-2
P. C. Schmidt, L. C. Snyder and H. Basch: Molecular Wave Functions and Properties: Tabulated from SCE Calculations in a Gussian Basis Set. John Wiley, N.Y. 1972. 432 Seiten. Preis: £ 6.65. Berichte der Bunsengesellschaft für physikalische Chemie. ,vol. 77, pp. 552- 552 ,(1973) , 10.1002/BBPC.19730770717
J. Cioslowski, General and unique partitioning of molecular electronic properties into atomic contributions Physical Review Letters. ,vol. 62, pp. 1469- 1471 ,(1989) , 10.1103/PHYSREVLETT.62.1469
M. Gussoni, C. Castiglioni, G. Zerbi, Physical meaning of electrooptical parameters derived from infrared intensities The Journal of Physical Chemistry. ,vol. 88, pp. 600- 604 ,(1984) , 10.1021/J150647A053
Ian H. Hillier, John F. Wyatt, On partitioning the overlap charge density in self-consistent charge molecular-orbital calculations International Journal of Quantum Chemistry. ,vol. 3, pp. 67- 71 ,(1969) , 10.1002/QUA.560030110
A. C. Legon, D. J. Millen, A point-charge representation of nonbonding electron pairs: model derived from the ability of the hydrogen bond to act as a probe of electron density Canadian Journal of Chemistry. ,vol. 67, pp. 1683- 1686 ,(1989) , 10.1139/V89-258
M. Gussoni, M.N. Ramos, C. Castiglioni, G. Zerbi, Ab initio counterpart of infrared atomic charges Chemical Physics Letters. ,vol. 142, pp. 515- 518 ,(1987) , 10.1016/0009-2614(87)80654-1
James E. Huheey, Group Electronegativity and Polar Substituent Constants Journal of Organic Chemistry. ,vol. 31, pp. 2365- 2368 ,(1966) , 10.1021/JO01345A067
S. Huzinaga, S. Narita, Mulliken Population Analysis and Point Charge Model of Molecules Israel Journal of Chemistry. ,vol. 19, pp. 242- 254 ,(1980) , 10.1002/IJCH.198000027