Gas-Phase Molecular Dynamics: Vibrational Dynamics of Polyatomic Molecules
Abstract
The goal of this research is the understanding of elementary chemical and physical processes important in the combustion of fossil fuels. Interest centers on reactions and properties of short-lived chemical intermediates. High-resolution, high-sensitivity, laser absorption methods are augmented by high- temperature, flow-tube reaction kinetics studies with mass-spectrometic sampling. These experiments provide information on the energy levels, structures and reactivity of molecular free radical species and in turn, provide new tools for the study of energy flow and chemical bond cleavage in the radicals involved in chemical systems. The experimental work is supported by theoretical studies using time-dependent quantum wavepacket calculations, which provide insight into energy flow among the vibrational modes of polyatomic molecules and interference effects in multiple-surface dynamics.
- Authors:
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 7674
- Report Number(s):
- BNL-66418
R&D Project: CO-6; KC-03-01-02; ON: DE00007674
- DOE Contract Number:
- AC02-98CH10886
- Resource Type:
- Conference
- Resource Relation:
- Conference: DOE Combustion Research Contractors Meeting, Lake Tahoe, CA, June 9-12
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 40 CHEMISTRY; 66 PHYSICS; Gases; Molecules; Dynamics; Fossil Fuels; Combustion
Citation Formats
Muckerman, J T. Gas-Phase Molecular Dynamics: Vibrational Dynamics of Polyatomic Molecules. United States: N. p., 1999.
Web.
Muckerman, J T. Gas-Phase Molecular Dynamics: Vibrational Dynamics of Polyatomic Molecules. United States.
Muckerman, J T. 1999.
"Gas-Phase Molecular Dynamics: Vibrational Dynamics of Polyatomic Molecules". United States. https://www.osti.gov/servlets/purl/7674.
@article{osti_7674,
title = {Gas-Phase Molecular Dynamics: Vibrational Dynamics of Polyatomic Molecules},
author = {Muckerman, J T},
abstractNote = {The goal of this research is the understanding of elementary chemical and physical processes important in the combustion of fossil fuels. Interest centers on reactions and properties of short-lived chemical intermediates. High-resolution, high-sensitivity, laser absorption methods are augmented by high- temperature, flow-tube reaction kinetics studies with mass-spectrometic sampling. These experiments provide information on the energy levels, structures and reactivity of molecular free radical species and in turn, provide new tools for the study of energy flow and chemical bond cleavage in the radicals involved in chemical systems. The experimental work is supported by theoretical studies using time-dependent quantum wavepacket calculations, which provide insight into energy flow among the vibrational modes of polyatomic molecules and interference effects in multiple-surface dynamics.},
doi = {},
url = {https://www.osti.gov/biblio/7674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 21 00:00:00 EDT 1999},
month = {Fri May 21 00:00:00 EDT 1999}
}