The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density
作者： Lizé-Mari Ferreira , Alan Eaby , Jan Dillen
DOI: 10.1002/JCC.25071
关键词:
摘要: The topology of the Coulomb potential density has been studied within context theory Atoms in Molecules and compared with topologies electron density, virial energy Ehrenfest force density. is found to be mainly structurally homeomorphic reproduces non-nuclear attractor which observed experimentally molecular graph a Mg dimer, thus, for first time ever providing an alternative energetic foundation existence this critical point. © 2017 Wiley Periodicals, Inc.
sci-hub.se 参考文章(36)
Piotr Dem'yanov, Pavel Polestshuk, A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl) Chemistry: A European Journal. ,vol. 18, pp. 4982- 4993 ,(2012) , 10.1002/CHEM.201101863
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
Jerzy Cioslowski, Stacey T. Mixon, Universality among topological properties of electron density associated with the hydrogen–hydrogen nonbonding interactions Canadian Journal of Chemistry. ,vol. 70, pp. 443- 449 ,(1992) , 10.1139/V92-064
James A. Platts, Jacob Overgaard, Cameron Jones, Bo B. Iversen, Andreas Stasch, First experimental characterization of a non-nuclear attractor in a dimeric magnesium(I) compound. Journal of Physical Chemistry A. ,vol. 115, pp. 194- 200 ,(2011) , 10.1021/JP109547W
A. D. McLean, G. S. Chandler, Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 Journal of Chemical Physics. ,vol. 72, pp. 5639- 5648 ,(1980) , 10.1063/1.438980
Burkhard Miehlich, Andreas Savin, Hermann Stoll, Heinzwerner Preuss, Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr Chemical Physics Letters. ,vol. 157, pp. 200- 206 ,(1989) , 10.1016/0009-2614(89)87234-3
Cina Foroutan-Nejad, Shant Shahbazian, Radek Marek, Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths Chemistry: A European Journal. ,vol. 20, pp. 10140- 10152 ,(2014) , 10.1002/CHEM.201402177
Mirosław Jabłoński, Marcin Palusiak, The halogen⋯oxygen interaction in 3-halogenopropenal revisited – The dimer model vs. QTAIM indications Chemical Physics. ,vol. 415, pp. 207- 213 ,(2013) , 10.1016/J.CHEMPHYS.2013.01.009
Y. Indra Neela, G. Narahari Sastry, Theoretical investigation of anion (F−, Cl−) and cation (Na+) interactions with substituted benzene [C6H6 − nYn (Y = –F, –CN, –NO2; n = 1–6)] Molecular Physics. ,vol. 113, pp. 137- 148 ,(2015) , 10.1080/00268976.2014.948940
A.M.K. Müller, Explicit approximate relation between reduced two- and one-particle density matrices Physics Letters A. ,vol. 105, pp. 446- 452 ,(1984) , 10.1016/0375-9601(84)91034-X