reaction kinetics/ bond makingbond breakingThe theoretical concept of a potential energy surface, so important for the accepted pictures of molecular structure and bonding, plays a key role in most current methods of molecular reaction dynamics. However, the lack of quality potential energy surfaces ...
Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg−) + O2(X3Σg−) O4 Reaction Using the Electron Pair Localization Function 喜欢 0 阅读量: 17 作者: Anthony,Scemama,Michel,Caffarel,Alejandro,Ramírez-Solís 摘要: We study the nature of the electron pair...
您好呢亲，Bond breaking（键断裂）是吸热反应，需要吸收热量才能使反应发生。这是因为键是由化学键中的电子云共享而形成的，当键断裂时需要消耗能量来克服分子内的相互作用力，这个能量就是键的断裂能。因此，bond breaking是一个吸热过程。反之，bond formation（键形成）是一个放热过程。当分子中的原子...
The bond-breaking and bond-making puzzle: many-body perturbation versus density-functional theory 来自 APS 喜欢 0 阅读量: 19 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...
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 ...
Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions Molecular DFT modeling combined with computational spectroscopy (EPR and IR) were applied for analysis of the N O bond breaking and N N and O O bond...
Mass spectrometric reaction rate measurements are reported that show the remarkable occurrence of the breaking of four CF bonds and the formation of four new Nb+F bonds in gas-phase collisions of Nb+ with hexafluoro- and tetrafluorobenzene. A mechanism involving sequential intramolecular fluorine pick...
A model Hamiltonian for concerted bond breaking and electron-transfer reactions at metal electrodes is presented; it combines elements of the Marcus theory... Schmickler,Santos,Koper 被引量: 0发表: 0年 chapter 6 conical intersections and organic reaction mechanisms Bond Making, Bond Breaking, Group...
Bond making and bond breaking in molecular dynamics International Journal of Quantum ChemistryOhrn, Y., J. Oreiro, and E. Deumens. 1996. Bond making and bond breaking in molecular dynamics. Int. J. ... Yngve hrn,J Oreiro,E Deumens - 《International Journal of Quantum Chemistry》 被引量...
Tolman WB. Making and breaking the dioxygen O-O bond: new insights from studies of synthetic copper complexes. Acc. Chem. Res. 1997; 30 :227–237.Tolman, W. B. Making and breaking the dioxygen O-O bond: new insights from studies of synthetic copper complexes. Acc. Chem. Res. 1997, ...