Accession Number:

ADA172348

Title:

Hydrogen Bonded and Non-Hydrogen Bonded vdWs (van der Waals) Clusters: Comparison Between Clusters of Pyrazine, Pyrimidine and Benzene with Various Solvents.

Descriptive Note:

Technical rept.,

Corporate Author:

COLORADO STATE UNIV FORT COLLINS DEPT OF CHEMISTRY

Personal Author(s):

• Wanna,J.
• Menapace,J. A.
• Bernstein,E. R.

Report Date:

1986-06-01

Pagination or Media Count:

45.0

Abstract:

Solute-solvent clusters of pyrazine, pyrimidine and benzene solutes and CnH2n2 n1, 2, NH3 and H20 solvents are studied by the techniques of supersonic molecular jet spectroscopy and two-color time of flight mass spectroscopy 2-color TOFMS. Spectral shifts, van der Waals vdW modes, dissociation energies, and vdW mode-solute mode vibronic couplings are characterized for most of the observed clusters. Based on these data and previous results for hydrocarbon systems, cluster geometries can be suggested. Lennard-Jones potential 6-12-1 calculations are also performed for these clusters and in all instances for which comparisons can be readily made, calculated and experimentally estimated geometries and binding energies agree completely. Clusters of N-heterocyclic solutes and H20 are not observed experimentally. Systematic and trends among the clusters reported herein and those previously reported are discussed and analyzed.

Descriptors:

• *MASS SPECTROSCOPY
• *CLUSTERING
• *HYDROCARBONS
• *SOLVENTS
• *HETEROCYCLIC COMPOUNDS
• BENZENE
• NITROGEN
• ESTIMATES
• TIME
• SPECTRA
• FLIGHT
• NUCLEAR BINDING ENERGY
• SHIFTING
• SOLUTES
• COLORS
• PATTERNS
• GEOMETRY

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE