๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An improved calculation of the transition state for the F + H2 reaction

โœ Scribed by Rozeanne Steckler; David W. Schwenke; Franklin B. Brown; Donald G. Truhlar

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
271 KB
Volume
121
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

Using a large. balanced one-electron basis set. fully optimized reaclion space (FOFG) calculations LO optimize the orbitals and to estimate the inkrnal correlalion energy. multi-reference configuration interaclion calculations including all single and double excitations out of the FORS rere.rence space to estimale a lraclion 01 the external correla!Ion energy. and the method or sealed external correlalion (SEC). we calculate the interaction energy oC F with Hz in the vicinity of the saddle point Tar the reaclion F+ H, -B HF+ H. Our calculakd barrier height. 1.6 kal/mol. is considerably lower than values ob:ained in recent ab initio calculations. and the saddle point geometry is about 0.3 a,, looser. This indicates that the part or the cxlernal correlalion energy omiU& irom MR CISD calculations because of the incompleteness OF the one-electron basis set and the truncation or the CI expansion. as eslimated by the SEC method. has a significanl effect on bolh the saddle point energy and its geomewy.

๐Ÿ“œ SIMILAR VOLUMES

Ab initio sudden transition state theory
Ab initio sudden transition state theory for the F + H2 and F + D2 reactions
โœ Eli Pollak ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 520 KB

A sudden IransiIion state theory IS used LO show that Ihe recenl ab initio computarlons or Fnsch. Bmhley and Schaerer or the saddle poim properries of the FH 2 system are compatible uilh thermal rale and molecular beam expcrimcnw

An improved method for the evaluation of
An improved method for the evaluation of transition states
โœ Peter Scharfenberg ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 475 KB ๐Ÿ‘ 1 views

## 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

An improved James function for the groun
An improved James function for the ground state of H+2
โœ R.P. McEachran; M. Cohen ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 352 KB

The James function for the ground state of Hz has been corrected through firsr order of Rayleigh-SchrGdinger perturbation theory. The resulting energies are effectively esact over a rnngz of internuclear separations from 0 to 5 au.

Variational calculation of integral cros
Variational calculation of integral cross sections for the reaction F+H2โ†’HF+H
โœ John Z.H. Zhang ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 427 KB

Accurate reactive scattering calculations of integral cross sections for the reaction F+H, were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (K,,,,) for high J calcul

Semiclassical variational transition sta
Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2
โœ Bruce C. Garrett; Donald G. Truhlar; A. J. C. Varandas; Normand C. Blais ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 651 KB

We present calculations of the rate constants for the title reactions on a new accurate potential energy surface with a 9.65 kcal mol-barrier and a carefully fitted long-range attraction. The low-temperature thermal rate constant decreases from the previously calculated value, corresponding to a sur