Accession Number:

AD1013091

Title:

Potential Energy Surfaces and Dynamics for Energetic Ionic Liquids

Descriptive Note:

Technical Report,01 Oct 2009,30 Nov 2011

Corporate Author:

IOWA STATE UNIV AMES AMES United States

Personal Author(s):

• Gordon,Mark S.

Report Date:

2012-04-09

Pagination or Media Count:

8.0

Abstract:

Several new methods were developed and applied to high energy ionic liquids. The fragment molecular orbital FMO method can be applied to very large species while retaining high accuracy. The FMO method has been extended to open shell species and has been interfaced with our effective fragment potential EFP solvent method. We are systematically developing the key features of GAMESS for graphical processing unit GPU architecture. Electron repulsion integrals and the Hartree-Fock method are now completed. Applications to triazolium-based and Al13 based ionic liquids have been developed and others are under study.

Descriptors:

• IONIC LIQUIDS
• quantum chemistry
• Scalar functions
• electronic structure methods
• electronic structure theory
• perturbation theory
• ionization potentials
• computational chemistry methods

Subject Categories:

• Inorganic Chemistry
• Numerical Mathematics
• Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE