We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 ⇆ O4 reaction and its evolution along the reaction coordinate using the electron pair localization function (EPLF) [Scemama, A.; Chaquin, P.; Caffarel, M....
supplemental material to the manuscript bond breaking and bond making: how electron correlation is captured in many-body and density-functional theory F Caruso,DR Rohr,M Hellgren,... 被引量: 0发表: 2013年 Electron correlation and dimerization in trans-polyacetylene: Many-body perturbation theory ...
Quantumヽhemical calculations show that, despite the increase in the oxidation state of Eu and the formation of a weak P–P bond in the high﹑ressure phase, the electron transfer from the Eu 4f orbitals to the hybridized 5d and 6s states causes strengthening of the Eu–P and P–P bonds...
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,...
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...
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...
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 (...
The breaking and making of chemical bonds are involved in most chemical reactions. Chemists, bio- chemists, and chemical engineers thus need a complete database of the experimental data of bond dissociation energies (BDEs). This book contains the experimental BDE data of 2700 bonds in 2400 ...
C is readily accessible to standard electronic band-structure calculations. Computed values of C are typically 350 N m-1. If Young?s modulus Y=C/t is used instead, its value depends on the chosen nanotube wall thickness t. More important for applications, perhaps, is the breaking tensile ...
Figure 3.1.Illustration of a mer making ethylene. Polyethylene, one of the simplest polymer structures, has a repeatingmerof two covalently bonded carbon atoms having two hydrogen atoms each. The bonding between chains, however, is weak van der Waals type. Most common polymers are based on carbo...