Basic correlation effects: polarizing interactions of outermost particles via the polarized core and mutual screening of outermost particles are taken into account to provide an acceptable accuracy of calculations. The paper gives refined values for the negative ions involved....
Chemical bonds adsorb and release a specific amount of energy. Learn how this energy is measured and how it's related to the number and types of...
Crystal structures and mechanical properties of superhardBC2NandBC4Nalloys: First-principles calculations Structures with unstable B–B and N–N bonds are expected to have higher energy, lower density, and elastic moduli. Based on the "bond counting rule,... Shiyou,Chen,X.,... - 《Physical Re...
MNDO calculationsorganic compounds/ energy barriersbond ruptureenergetic moleculesMNDO/3NO 2high-rate exothermic reactiondetonationA calculation of the energy for bond rupture for a number of energetic molecules using MNDO/3 indicates that the weakest bond is generally that between the NO 2 and the ...
Assessment of Relative Stabilities of Positional Isomers of Polyhedral Heteronuclear Clusters via a Simplified Method of Bond Energy Calculations Based on Tight-... BK Teo,A Strizhev - 《Inorganic Chemistry》 被引量: 1发表: 2002年 Assessment of Relative Stabilities of Positional Isomers of Polyhedral...
Average-bond-energy model for valence-band offsets: its physical basis, and applications to twenty eight heterojunctions In this paper, we first present a full description for the average-bond-energy (ABE) model which was developed, on the basis of numerical calculations, for... SH Ke,RZ ...
Three body classical trajectory calculations are used to investigate bond energy effects in the hot atom reactions of tritium atom with a series of hydrocarbons. The surface for T + CH3–H is a modification of that used by Polanyi and co‐workers. The hydrocarbon series is represented by changi...
The calculations in Fig. 4.3 were performed at the M06-HF/6-31 + G(d) level of theory in the gas phase. Sign in to download full-size image Fig. 4.3. Two-electron oxidation of hydroquinone (HQ) and t-butyl hydroquinone (tBHQ) to quinones, calculated at the M06-HF/6-31 ...
work, models, and computations. Bond enthalpy is used for thermochemistry. Note that most of the time the values at the two temperatures are not significantly different. So, even though enthalpy does depend on temperatures, ignoring the effect doesn't usually have a big impact on calculations. ...
These values are in reasonable agreement with results of density functional ab initio calculations in the literature. D0(Pt+Xe) is determined as 0.86 ± 0.30 eV (83 ± 29 kJ/mol) from analysis of the ligand exchange reaction with PtCO+. The trend in these bond energies is compared with ...