Hydrogen Bonded and Non-Hydrogen Bonded vdWs (van der Waals) Clusters: Comparison Between Clusters of Pyrazine, Pyrimidine and Benzene with Various Solvents.
Abstract
Solute-solvent clusters of pyrazine, pyrimidine and benzene (solutes) and CnH2n+2 (n=1, 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1986
- Accession Number
- ADA172348
Entities
People
- Elliot R. Bernstein
- J. A. Menapace
- J. Wanna
Organizations
- Colorado State University