Atom superposition, electron delocalization

XAS studies of, table, 34 276 Oxide electrocatalysts, 38 122-135 atom superposition and electron delocalization molecular orbital approach, 38 133-135... 

ASED (Atom Superposition and Electron Delocalization) molecular orbital calculations on the formation of monomeric 1-triazolylborane by the process BH3-I-triazole H2-f H2B(Tz) indicate... 

The same theoretical methods have been applied to ethylidyne absorbed in the Rh(100) surface, with the conclusion, as experimentally found, that this species will be stable on the 4-fold site (237). However, the extended-Hiickel treatment, as well as the atom-superposition and electron-delocalization molecular orbital (ASED-MO) method, predict that the CC bond length will be shorter, and hence the vCC mode higher in wavenumber on the 4-fold site, whereas experimentally... 

Anderson and Grantscharova conducted one of the first studies on the CO oxidation on Pt using a molecular orbital theory with a simple molecular model.113 They used an atom superposition and electron delocalization molecular orbital (ASED-MO) method to investigate the electrochemical oxidation of the adsorbed CO on the Pt anodes. They found that the interaction of CO(ads) with the oxidant OH(ads) was effective only at high surface coverage. 

Mahendru and Anderson (321) recently examined the pathways in Table I for the OER by using atom superposition and electron delocalization molecular orbital theory (260). These calculations favored the scheme of Tseung et al. (297, 298) and Kobussen et al. (312, 316) in which O—O bonding is established through the formation of —O—OH species which, follow-... 

The atom superposition and electron delocalization molecular orbital (ASED-MO) method is a semiempirical approach used to predict molecular strucures, stabilities, force constants, electronic properties, and reaction pathways (466-472). The molecular binding energy, E, involved in chemical bond formation is regarded as a sum of repulsive atom superposition energy, and an attractive electron delocalization energy, Eq that is,... 

For hydrogen-treated M0S2, possible hydrogen species are shown in Fig. 7.31 with their calculated vibration frequencies according to the atom superposition and electron delocalization molecular orbital method [134]. Typical spectra of hydrogen-treated RuS2 and M0S2 [130,131] are shown in Fig. 7.32. 

Some of the first quantum-mechanical descriptions of the electrochemical interface were developed by Anderson, utilizing an atom superposition and electron delocalization molecular orbital method (ASED-MO) to generate potential surfaces for the reactant and product states using a cluster model of the electrode surface [27,32,34,49,50]. The activation barrier and equilibrium potential were extracted from the potential surfaces in a manner reminiscent of Marcus theory [51]. Recently, this approach has been... 

Except for the divergence of the adsorption energy from the experimental values, the results reported (Table 1) are not consistent with each other because of the different calculation methods and parameters involved in calculations. Legate et alP utilized a version of Anderson s atom superposition and electron delocalization (ASED)-MO theory and obtained the chemisorption energy of CO on Co(OOOl) as high as —4.47 eV, even much higher than experimental results. 

In the mesomery model, the charge distribution is represented by a superposition of weighted structures, the ELF populations and population covariances enable therefore to estimate the weights of the considered structures [66, 67] moreover the electron number probabilities provide additional pieces of information about the electron delocalizatirai. In the Nj case, first consider the QTAIM partition in which each atom occupies a half space bonded by the midperpendicular plane of the intemuclear axis. The symmetry of the molecule requires the population of each atom to be exactly 7 e however the calculated variance amounts to 1.52 because the probabilities of finding 5,6,7,8, and 9 electrons in the atomic basin are, respectively, 10%, 23%, 31 %, 23%, and 10%. The ELF populations and covariance are reported in Table 2. The analysis of the covariance matrix clearly indicates important delocalization not only between basins sharing a common boundary, i.e., and W(N)... 

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