Theoretical Chemical Dynamics Studies of Elementary Combustion Reactions

PDF Version Also Available for Download.

Description

The objective of this research was to develop and apply methods for more accurate predictions of reaction rates based on high-level quantum chemistry. We have developed and applied efficient, robust methods for fitting global ab initio potential energy surfaces (PESs) for both spectroscopy and dynamics calculations and for performing direct dynamics simulations. Our approach addresses the problem that high-level quantum calculations are often too costly in computer time for practical applications resulting in the use of levels of theory that are often inadequate for reactions. A critical objective was to develop practical methods that require the minimum number of electronic ... continued below

Physical Description

97 kb

Creation Information

Thompson, Donald L. September 30, 2009.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

Who

People and organizations associated with either the creation of this report or its content.

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this report. Follow the links below to find similar items on the Digital Library.

Description

The objective of this research was to develop and apply methods for more accurate predictions of reaction rates based on high-level quantum chemistry. We have developed and applied efficient, robust methods for fitting global ab initio potential energy surfaces (PESs) for both spectroscopy and dynamics calculations and for performing direct dynamics simulations. Our approach addresses the problem that high-level quantum calculations are often too costly in computer time for practical applications resulting in the use of levels of theory that are often inadequate for reactions. A critical objective was to develop practical methods that require the minimum number of electronic structure calculations for acceptable fidelity to the ab initio PES. Our method does this by a procedure that determines the optimal configurations at which ab initio points are computed, and that ensures that the final fitted PES is uniformly accurate to a prescribed tolerance. Our fitting methods can be done automatically, with little or no human intervention, and with no prior knowledge of the topology of the PES. The methods are based on local fitting schemes using interpolating moving least-squares (IMLS). IMLS has advantages over the very effective modified-Shepard methods developed by Collins and others in that higher-order polynomials can be used and does not require derivatives but can benefit from them if available.

Physical Description

97 kb

Language

Item Type

Identifier

Unique identifying numbers for this report in the Digital Library or other systems.

  • Report No.: DOE/ER15607
  • Grant Number: FG02-04ER15607
  • DOI: 10.2172/1045378 | External Link
  • Office of Scientific & Technical Information Report Number: 1045378
  • Archival Resource Key: ark:/67531/metadc834221

Collections

This report is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

What responsibilities do I have when using this report?

When

Dates and time periods associated with this report.

Creation Date

  • September 30, 2009

Added to The UNT Digital Library

  • May 19, 2016, 9:45 a.m.

Description Last Updated

  • Dec. 2, 2016, 3:26 p.m.

Usage Statistics

When was this report last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 2

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Thompson, Donald L. Theoretical Chemical Dynamics Studies of Elementary Combustion Reactions, report, September 30, 2009; United States. (digital.library.unt.edu/ark:/67531/metadc834221/: accessed September 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.