It is shown that the valence bond description of the triplet ground state of the oxygen molecule is no less "natural" than that provided by self-consistent field-molecular orbital theory; it is more accurate (unless the self-consistent field result is improved by including configuration ...
The presence of nitrogen groups in PDA increases the electrical conductivity and, at the same time, enhances the electron affinity of the catalytic sites to facilitate adsorption of an oxygen molecule, which weakens the strong oxygen–oxygen double bond21. As a result, lower overpotential in ORR ...
Correction to adsorbate energy that contains O–O bond: As the GGA calculations overestimate the binding energy of oxygen molecule, a standard O2-overbinding correction (0.33 eV/O2 from the work of Lee et al.17) is applied for the DFT-energy of O2, and surface adsorbates that retain an...
This fact clearly indicates that O3− is formed via the reaction of an O2 molecule in the atmosphere with a free oxygen ion as given by Eq. (1.1). The angular variations of g-values and 17O hyperfine splittings were measured for a single crystal at 20 K, and 27A1-ESEEM powder ...
Generalized valence bond (GVB) calculations are reported for the 3B 1, 1A 1, and 1B 1 states of the CH 2 molecule. The GVB method is discussed and compared... PJ Hay,WJ Hunt,WAG Iii - 《Chemical Physics Letters》 被引量: 124发表: 1972年 Electron Paramagnetic Resonance of Triplet CH2...
Escherichia coli can not synthesize methionine from 5-methylthioribose (MTR) but instead exports this sulfur-containing, energy-rich molecule into the surr... JA Hughes - 《Canadian Journal of Microbiology》 被引量: 41发表: 2006年 High-index resist for 193-nm immersion lithography In attempt to...
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whose formula is O2. This form of oxygen is also known as molecular oxygen and can be found in the atmosphere or dissolved in oceans. Two atoms of oxygen are chemically bonded to form the dioxygen molecule. The bond between these two atoms is double covalent since two pairs of electrons ar...
The attack of the olefin 1-hexadecene at the saturated end of the moleculeprobably is not different from that of the alkanes. Instances where the oxidative attack occurs at the double bond in olefinshave now been examined with the use of oxygen-18. Also, the cells of an ethylene-utilizing...
It is generally agreed that oxygen interstitials occupy bond-centred positions, with the oxygen displaced from the original Ge—Ge bond axis. In the simplest model the defect may be regarded as a non-linear symmetric Ge2O quasi-molecule, with vibration modes as shown in Figure 4.1 [1]. The...