Coriolis coupling effects in quantum dynamics calculations of the reactions H + NT (a1Δ) and isotopic effect

The time-dependent wave packet method was used to investigate the dynamics of the H + NT (a 1 Δ) reaction and its isotopic variants based on the modified NH 2 ( A ~ 2 A 1 ) potential energy surface. The reaction probabilities, cross section, and rate constants were obtained for depletion and exchang...

Full description

Saved in:
Bibliographic Details
Published in:European physical journal plus 2021-05, Vol.136 (5), p.554, Article 554
Main Author: Hekim, Seda
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Approximation
Atomic
Chemical reactions
Complex Systems
Condensed Matter Physics
Coupling
Electrons
Energy
Mathematical and Computational Physics
Molecular
Optical and Plasma Physics
Physics
Physics and Astronomy
Plankton
Potential energy
Probability
Rate constants
Regular Article
Theoretical
Wave packets
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The time-dependent wave packet method was used to investigate the dynamics of the H + NT (a 1 Δ) reaction and its isotopic variants based on the modified NH 2 ( A ~ 2 A 1 ) potential energy surface. The reaction probabilities, cross section, and rate constants were obtained for depletion and exchange channel of H + NT reaction using the Coriolis coupling (CC) method. The comparison of CC and centrifugal sudden (CS) results shows that the CC effect plays a significant role in the title reaction. The isotopic effect has been pointed out by comparing it with previous NH + H and ND + H results.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/s13360-021-01530-9