CVTS model

Recently, Campos et al. [47] have proposed an analytical model (henceforth referred to as CVTS) to describe the K- and L-shell ionization of neutral atoms over a wide range of atomic numbers 4 < Z < 79 at reduced energies U < 10. The application of the CVTS model relies on two parameters,... 

In finding an analytical expression to simulate the distorted-wave Bom approximation (DWBA)-generated EISICS data of the K- and L-shell ionization of atoms, Campos et al. [47] in their CVTS model have adopted the Bethe s asymptotic condition in a parameterized form to fit low-energy data. Their resultant expression is given by... 

In extending the CVTS model to relativistic energies, Haque et al. [48] incorporated in their XCVTS model a Gryzniski-type [22] relativistic factor R(U) given by... 

Our studies on the three enzymes have involved the use of semi-empirical methods, using published and also SRP parameter sets. For both LADH and MADH (Figures 5-3a and b) hybrid QM/MM models were employed [8, 9, 88-90], In LADH the PES surface was calculated at the AMI level [20] but scaled by data from the HF/3-21G surface [91]. The results of the CVT calculation with the SCT correction show quite modest yet contributory degrees of tunnelling, an RTE... 

The XCVTS model is simulation of DWBA calculations, through its parent CVTS [47] model, in terms of the two fitting parameters Q and X shown in Eq. (12) apart from other shell-independent parameters depicted in Table 6.2. 

Given the fact that the free enthalpy of the reactions ZnO + H2 Zn + H2O and ZnO + H2O o Zn + H2 + O2 are positive and that such reactions cannot consequently occur towards the right-hand side, we have tried to investigate the actual mechanisms of the CVT transport with hydrogen and other species both from close-spaced vapor transport (CSVT) experiments and from a numerical modeling. 

The RBU model can be used to study the effect of exciting the vibrational modes treated within the model. For the reactions X (X=C1, O and H) + CH4 — HX + CH3 we hnd that exciting a vibrational mode results in a lower threshold to reaction. It was also found that exciting the reactive C-H stretch enhances the reactivity more than exciting the CH4 umbrella mode. Vibrational ciihanccmcnts for the umbrella and C-H stretch vibrations have also been found in other studies of the dynamics [75, 80] and in canonical variational transition state theory (CVT) calculations [84]. Enhancement of the Cl + CH4 reaction due to vibrational excitation of the H-CH3 stretch has also been confirmed by experimental incasurcmcnts by Zare and coworkers[85]. 

Physical modeling of CVD processes means solving the Navier-Stokes equations, partial differential equations for mass and heat transport in fluids given the constant boundary conditions of the reactor. These processes affect the uniformity of the deposit in all parts of the reactor. The proper name for CVD reactor physics is chemical vapor technology (CVT) and it is a subject of some significance for industrial reactor design. (This branch of continuum physics is outside the scope of this book, which is concerned with materials rather than machinery.)... 

The next three systems considered in Table 3 are symmetric or nearly symmetric with extremely small skew angles. These systems are three-body models for H-atom transfer between two rigid alkyl groups. For the three isotopic variants on this potential energy surface we see that as the skew angle decreases the vibrational frequencies at the saddle points drop dramatically however, the vibrational frequencies for these three systems at the CVT transition states are much... 

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