+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Electron Density Based Partitioning Scheme of Interaction Energies

, : Electron Density Based Partitioning Scheme of Interaction Energies. Journal of Chemical Theory and Computation 7(3): 633-641

In this paper, a new partitioning of the complex interaction energy is proposed. This new partitioning is based on the decomposition of the one-electron and exchange-correlation densities into unperturbed and deformation densities. Thus, the proposed energy fragmentation can be applied at the SCF level and post-SCF levels as long as the corresponding density matrices have been evaluated previously. It provides the typical description of the complex interaction as a summation of electrostatic, exchange-repulsion, and polarization terms. However, the new method allows splitting up the exchange-repulsion into exchange and Pauli-repulsion energies. A full theoretical description of the method is presented, and some examples of its application to small complexes are discussed. A comparison with results obtained using perturbation methods is also carried out, showing that the first order terms obtained from symmetry adapted perturbation theories are perfectly reproduced with the new method. A clear bridge between qualitative deformation density plots and quantitative measures of the interaction energy components can be established within the framework of this new partitioning scheme, giving rise to a graphical and very intuitive interpretation of the complex formation.


PMID: 26596297

DOI: 10.1021/ct100730a

Other references

W.J.Y.; Johansen F.F.; Lin C.T., 1988: Taurine as a transmitter and protector in mammalian cns. FASEB Journal 2(6): ABSTRACT 7677

Faisy, C.; Grassin-Delyle, S.; Blouquit-Laye, S.; Brollo, M.; Naline, E.; Chapelier, A.; Devillier, P., 2015: Wnt/β-catenin signaling modulates human airway sensitization induced by β2-adrenoceptor stimulation. Regular use of β2-agonists may enhance non-specific airway responsiveness. The wingless/integrated (Wnt) signaling pathways are responsible for several cellular processes, including airway inflammation and remodeling while cAMP-PKA cascade can ac...

Haseltine, Sherwin Livingston, 1943: Later report on suprarenal gland in the treatment of glaucoma, progressive myopia, and some allergic conditions. Oral adm. of 8-15 mg, of adrenal gland, 1-3 times a day, is of value in these conditions and hay fever, asthma, vernal catarrh and eczema. Eight case reports are presented.

Tuhan N.C.; Pawar A.D., 1983: Life history host suitability and effectiveness of trichogramma chilonis for controlling sugarcane borers in the punjab india. Copulation among T. chilonis (Ishii) occurred immediately after emergence and lasted for 50-70 s. The number of eggs laid by a gravid female varied from 6.9-56.8 in eggs of Corcyra cephalonica Staint. Adults of mixed sexes lived for 7.5 .+-. 1.1 d...

Zheng, Y-Xiang.; Zhong, X.; Li, Y-Jun.; Fan, X-Gong., 2017: Performance of scoring systems to predict mortality of patients with acute-on-chronic liver failure: A systematic review and meta-analysis. Acute-on-chronic liver failure (ACLF) has characteristic feature of multisystem organ failure, rapid progression, and low early transplant-free survival. We performed a meta-analysis to determine the accuracy of five scoring systems in predicting...

Wu, X.; Yeh, S.; Jeng, T.W.; Khalil, O.S., 2000: Noninvasive determination of hemoglobin and hematocrit using a temperature-controlled localized reflectance tissue photometer. We performed visible/near-infrared optical measurements on the forearm of human subjects. We conducted four studies: one study using a commercial diffuse reflectance spectrometer, and three studies using a breadboard temperature-controlled localiz...

Cole, L.J., 1909: Lights Attracting Insects. Science 29(732): 76-76

Bercovitz, Z.T., 1948: The differential diagnosis and treatment of the diarrheas. Ohio State Medical Journal 44(4): 361-368

Gimmel'farb, A.L.; Murugov, V.S., 1978: Roentgenophotometric evaluation of density of bone structures of the hip joint in coxarthrosis. Ortopediia Travmatologiia i Protezirovanie: 73-75

Kazanskiy A.B., 1989: Two types of glacial catastrophes. Doklady Akademii Nauk SSSR 306(3): 713-716