𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An improved method for the evaluation of transition states

✍ Scribed by Peter Scharfenberg

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
475 KB
Volume
3
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A simple but efficient coupled iteration procedure is proposed for searching saddle points and extrema along the line of constrained minimum energy paths by (analytical) calculation of the derivatives, i.e., the reduced forces and reduced force constants. The advantage of the method is shown with analytical potentials as well as a calculation of HCHο£ΏHNC rearrangement, as working examples.

πŸ“œ SIMILAR VOLUMES

An improved method for the assay of dopa
An improved method for the assay of dopa
✍ J.C. Johnson; G.J. Gold; D.H. Clouet πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 362 KB
An improved equation of state for gases
An improved equation of state for gases
✍ Joseph J. Martin; Rajendra M. Kapoor; Noel De Nevers πŸ“‚ Article πŸ“… 1959 πŸ› American Institute of Chemical Engineers 🌐 English βš– 270 KB πŸ‘ 3 views
An improved method for the generation of
An improved method for the generation of insecticidal smokes
✍ Heath, C. D. πŸ“‚ Article πŸ“… 1949 πŸ› Wiley (John Wiley & Sons) βš– 468 KB πŸ‘ 1 views

## Abstract The development of an improved pyrotechnic composition for the generation of insecticidal smokes is described. This composition has the advantage over previous compositions that it will burn without flame when placed loosely in an open tin. At the same time, the efficiency of the compos