Accession Number:

AD0625874

Title:

MOLECULAR VIBRATIONS BY A MATRIX FORCE METHOD.

Descriptive Note:

Technical rept.,

Corporate Author:

RIAS INC BALTIMORE MD

Personal Author(s):

• Kaufman,Stanley
• hall,David B.
• Kaufman,Joyce J.

Report Date:

1964-09-01

Pagination or Media Count:

26.0

Abstract:

The utility was ascertained of an existing very large IBM 7094 digital program, based on a matrix force method, to the area of molecular vibrations. The derivation of the matrix force method is outlined and compared with the matrix displacement method. Some structural elements, useful in consideration of molecular vibrations, are illustrated. The frequencies and normal vibrational modes of the molecule ethylene were computed. The excellence of the agreement between the computed and observed frequencies and between the normal modes calculated by the program and by conventional techniques demonstrates the extreme versatility of the computer program. A valence force field approximation was used. The computer program is of such generality that virtually any force field approximation may be employed including the widely used Urey-Bradley force field and modifications of it. The capability of the program to handle extremely large problems opens new vistas in the theoretical study of vibrations of conventional molecules and of such large and complex systems as molecular and ionic crystals, molecules of biological interest and polymers.

Descriptors:

• *FORCE(MECHANICS)
• VIBRATION
• MATRICES(MATHEMATICS)
• MOLECULAR PROPERTIES
• VALENCE
• ALKENES
• POLYMERS

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE