𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of the average energy and the energy distribution function of chemically activated species

✍ Scribed by Richard J. McCluskey; Robert W. Carr Jr.


Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
592 KB
Volume
10
Category
Article
ISSN
0538-8066

No coin nor oath required. For personal study only.

✦ Synopsis


Abstract

Equations for the average energy of chemically activated species are developed, and uncertainties in the various energy quantities involved are discussed. Various approaches to the energy distribution function of chemically activated species are discussed. Trial calculations on methylcyclobutane are presented.


πŸ“œ SIMILAR VOLUMES


Evaluation of the Low-Energy Value for t
✍ M. Kagan; M.D. Stevenson; W.V. Pinczewski πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 115 KB

This note presents an analytical method for calculating the minimal energy required to evaluate overall adsorption using Dubinin-Radushkevich theory. The method produces a result that is at least two orders of magnitude more accurate than that possible with numerical techniques.

Calculation of chemical reaction energie
✍ Richard P. Muller; Ann E. Mattsson; Curtis L. Janssen πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 74 KB

## Abstract We present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the well‐know

Conformational energy calculations with
✍ Evelyn Ralston; R. L. Somorjai πŸ“‚ Article πŸ“… 1979 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 675 KB

## Abstract We present a method that can reduce conformational energy calculations for an arbitrary peptide consisting of __n__ residues (__n__‐peptide) to the complexity of a computation for (Gly)~__n__~. This reduction, and the concomitant savings in computer time, is accomplished by replacing al