English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C( 3P) + OH( 2Pi).

Maergoiz, A. I., Nikitin, E. E., & Troe, J. (2014). Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C( 3P) + OH( 2Pi). The Journal of Chemical Physics, 141(4): 044302. doi:10.1063/1.4889996.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-001A-173F-7 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-9490-E
Genre: Journal Article

Files

show Files
hide Files
:
2047955.pdf (Publisher version), 3MB
Name:
2047955.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Creators

show
hide
 Creators:
Maergoiz, A. I.1, Author              
Nikitin, E. E.1, Author              
Troe, J.1, Author              
Affiliations:
1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

Content

show
hide
Free keywords: -
 Abstract: The formation of collision complexes, as a first step towards reaction, in collisions between two open-electronic shell radicals is treated within an adiabatic channel approach. Adiabatic channel potentials are constructed on the basis of asymptotic electrostatic, induction, dispersion, and exchange interactions, accounting for spin-orbit coupling within the multitude of electronic states arising from the separated reactants. Suitable coupling schemes (such as rotational + electronic) are designed to secure maximum adiabaticity of the channels. The reaction between C( 3P) and OH( 2Pi) is treated as a representative example. The results show that the low temperature association rate coefficients in general cannot be represented by results obtained with a single (generally the lowest) potential energy surface of the adduct, asymptotically reaching the lowest fine-structure states of the reactants, and a factor accounting for the thermal population of the latter states. Instead, the influence of non-Born-Oppenheimer couplings within the multitude of electronic states arising during the encounter markedly increases the capture rates. This effect extends up to temperatures of several hundred K.

Details

show
hide
Language(s): eng - English
 Dates: 2014-07-232014-07-28
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4889996
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Chemical Physics
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: 17 Volume / Issue: 141 (4) Sequence Number: 044302 Start / End Page: - Identifier: -