The H2 potential energy curve (PEC) of Mexican hat-type, calculated with a confined Kratzer oscillator, is better than the Rydberg-Klein-Rees (RKR) H2 PEC. Compared with QM, the theory of chemical bonding is simplified, since a confined Kratzer oscillator gives the long sought for universal ...
The serious disagreement betweenab initioand Rydberg‐Klein‐Rees potential energy curves for theB1Σu+state of H2is discussed and explanations suggested. A ``best available'' hybrid potential energy curve for theB1Σu+state is then proposed. 关键词: Ab initio calculations DOI: 10.1063/1.1679234...
With increasing collision energy, the rate of decrease becomes lower and the values of the ICSs remain fairly constant within the high collision energy range. Oscillations are present on the curve of the calculated ICSs, which is a sign of quantum resonance. For the of quantum states, wHh2...
The projection operator method is applied to obtain the potential energy curves of the lowest 1 Sigma g(+), 1 Pi g, and 1 Delta g autoionizing states for H... S Hara,H Sato - 《Journal of Physics B Atomic & Molecular Physics》 被引量: 38发表: 1984年 Ionization and dissociation of...
Our results also disagree with previous evidences pointing towards a nearly universal curve for the transmission yield as a function of dwell-time in the foil. Existing experiments however do not actually allow us to check for the validity of our calculations....
Abstract We have calculated the velocity distribution of the fast, metastable hydrogen and deuterium atoms which result from the dissociation of the 1Π u (2pπ u , 2sσ g ) autoionizing states of H2 and D2. The present model uses the previously computed potential energy curve and autoioniza...
Based on the potential energy curve of H_2 molecule using Monte Carlo methods,the vibrational terms are determined. 基于Alexander and Coldwell报道的变分Monte Carno计算的势能曲线,计算了H2分子的振转能级。2. And the shell model interatomic potential for H is fitted from the electronic structure data...
The state-to-state dynamics of the S+(2D) + H2(X 1Σg+)(v, j) collision reaction is investigated on the H2S+(X 2A″) potential energy surface by using the quasi-classical trajectory (QCT) method. The obtained total integral cross section (ICS) and rate constant of the reaction displ...
However, there is only a small amount of tiny oscillations on the total ICS curve, because the resonance is eased by summing over all the partial waves. The DCS results show the product LiH tends to be forward scattering at low collision energy (0.3 eV). With the collision energy ...
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