首页> 美国政府科技报告 >Hydrogen Bonded and Non-Hydrogen Bonded vdWs (van der Waals) Clusters: Comparison Between Clusters of Pyrazine, Pyrimidine and Benzene with Various Solvents
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Hydrogen Bonded and Non-Hydrogen Bonded vdWs (van der Waals) Clusters: Comparison Between Clusters of Pyrazine, Pyrimidine and Benzene with Various Solvents

机译:氢键和非氢键合vdWs(范德华)团簇:吡嗪,嘧啶和苯与各种溶剂的团簇比较

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摘要

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.

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