DFT/6-311+g** level calculations are performed to study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge density along the reaction ...
The bond-breaking and bond-making puzzle: many-body perturbation versus density-functional theory 来自 APS 喜欢 0 阅读量: 22 作者:F Caruso,D Rohr,M Hellgren,X Ren,M Scheffler 摘要: Diatomic molecules at dissociation provide a prototypical situation in which the ground-state cannot be described...
7.8. Based on these calculations, it appears that compressive stresses in the range 1.0 to 50 N/m2 could produce substantial compression of this layer. To determine whether such stresses might exist at the interface between a rolling leukocyte and the endothelium, we proceed to our next topic,...
The bond making and breaking processes are basis of all chemical changes taking place in chemical reactions. Bond dissociation energy (BDE) is the amount of energy absorbed when a chemical bond is broken. An excellent understanding of energies necessary to break a bond and energies released during...
Interatomic potentials for modelling the vapour phase growth of semiconductor thin films must be able to describe the breaking and making of covalent bonds... R Drautz,XW Zhou,DA Murdick,... - 《Progress in Materials Science》 被引量: 73发表: 2007年 Analytic bond-order potentials beyond Terso...
Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 153, 147–151 (2016). 42. Ayotte, P., Weddle, G. making and breaking H., the Kim, J. & Johnson, M. A. Mass-selected "matrix isolation" infrared spectroscopy inter-water hydrogen-bond. Chemical Physics 239, 485–491 (...
This research was supported financially by the Chemelot Institute for Science and Technology awarded to E.J.M.H. Z.L. acknowledges support for the RCF experiments, TEA and LCA calculations from the National Natural Science Foundation of China (grant no. 52206236), the Natural Science Foundation...
Rapid Access to Substituted Piperazines via Ti(NMe 2 ) 4 -Mediated C–C Bond-Making Reactions Guanidine derivatives, as electronically and sterically flexible ligands, have received increasing attention. They are capable of exhibiting a variety of coordination modes and a range of donor properties ...
ETF issuers who have ETFs with exposure to Target Maturity Date Junk Bonds are ranked on certain investment-related metrics, including estimated revenue, 3-month fund flows, 3-month return, AUM, average ETF expenses and average dividend yields. The metric calculations are based on U.S.-listed ...
However, for chemical interpretation purposes it is better to analyse the non-orthogonal singly-occupied orbitals since each one will correspond to an atomic localized electron overlapping (making a chemical bond) with another one. To illustrate the importance of a non-zero overlap among the spatial...