Computer-generated predictions of the structure and of the IR and Raman spectra of VX. Final report, May-August 1992

Technical Report · Sat May 01 00:00:00 EDT 1993

OSTI ID:6020230

Hameka, H F; Jensen, J O

This report presents the computed optimized geometry and vibrational IR and Raman frequencies of the V-agent VX. The computations are performed with the Gaussian 90 Program Package using 6-31G* basis sets. We assign the vibrational frequencies and correct each frequency by multiplying it with a previously derived 6-31G* correction factor. The result is a computer-generated prediction of the IR and Raman spectra of VX. This study was intended as a blind test of the utility of IR spectral prediction. Therefore, we intentionally did not look at experimental data on the IR and Raman spectra of VX.... IR Spectra, VX, Raman spectra, Computer predictions.

• Research Organization: Pennsylvania Univ., Philadelphia, PA (United States)
• OSTI ID: 6020230
• Report Number(s): AD-A-267001/6/XAB; CNN: DAAL03-91-C-0034
• Country of Publication: United States
• Language: English

Related Subjects

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
450600* -- Military Technology
Weaponry
& National Defense-- Chemical & Biological-- (1990)
CALCULATION METHODS
CHEMICAL WARFARE AGENTS
COMPUTERS
DATA
ELEMENTS
EQUATIONS
EXPERIMENTAL DATA
FORECASTING
GAUSSIAN PROCESSES
GEOMETRY
INFORMATION
MATHEMATICS
MOLECULAR STRUCTURE
NONMETALS
NUMERICAL DATA
OPTIMIZATION
PHOSPHORUS
PREDICTION EQUATIONS
RAMAN SPECTRA
SPECTRA
WEAPONS