Accession Number:

ADA445087

Title:

The Predicted Heat of Formation of Several Si-Cl-O-H and Ti-Cl-O-H Species

Descriptive Note:

Corporate Author:

AEROSPACE CORP EL SEGUNDO CA LAB OPERATIONS

Personal Author(s):

Report Date:

2006-01-25

Pagination or Media Count:

16.0

Abstract:

The heat of formation at 298K of several possible SiCl4O2H2 and TiCl4O2H2 species have been calculated by using Moeller-Plesset perturbation theory MP2 with 6-31G3df,2p basis set. The calculated heats of formation are compared to literature values where available and previous calculations that used bond order corrections to empirically improve the heat of formation calculated by Moeller-Plesset perturbation theory. The known species are found to be predicted with fair agreement to theory except for Ti species that contain oxygen double bonds such as TiO2 and TiOCl2.

Subject Categories:

  • Physical Chemistry
  • Thermodynamics
  • Industrial Chemistry and Chemical Processing

Distribution Statement:

APPROVED FOR PUBLIC RELEASE