Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method

被引：25

作者：

Mankodi, Tapan K. ^{[1
]}

Bhandarkar, Upendra V. ^{[1
]}

Puranik, Bhalchandra P. ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Mech Engn, Bombay 400076, Maharashtra, India

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 146卷 / 20期

关键词：

POTENTIAL-ENERGY SURFACE; CLASSICAL TRAJECTORY CALCULATIONS; STATE VIBRATIONAL-RELAXATION; GROUND-STATE; RATE CONSTANTS; OZONE; DYNAMICS; MOLECULES; NITROGEN; SPECTROSCOPY;

D O I：

10.1063/1.4983813

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Cross sections for the homo-nuclear atom-diatom collision induced dissociations (CIDs): N-2 + N and O-2 + O are calculated using Quasi-Classical Trajectory (QCT) method on ab initio Potential Energy Surfaces (PESs). A number of studies for these reactions carried out in the past focused on the CID cross section values generated using London-Eyring-Polanyi-Sato PES and seldom listed the CID cross section data. A highly accurate CASSCF-CASPT2 N3 and a new O-3 global PES are used for the present QCT analysis and the CID cross section data up to 30 eV relative energy are also published. In addition, an interpolating scheme based on spectroscopic data is introduced that fits the CID cross section for the entire ro-vibrational spectrum using QCT data generated at chosen ro-vibrational levels. The rate coefficients calculated using the generated CID cross section compare satisfactorily with the existing experimental and theoretical results. The CID cross section data generated will find an application in the development of a more precise chemical reaction model for Direct Simulation Monte Carlo code simulating hypersonic re-entry flows. Published by AIP Publishing.

引用

页数：11