Theoretical characterization of the potential surfaces and properties of weakly bonded acetylene
- Univ. of Illinois, Urbana (USA)
Acetylene is a simple molecular for probing weak hydrocarbon interactions. There exist extensive spectroscopic data for a number of acetylene complexes, which demonstrate a variety of structures. Acetylene weakly attaches at one of its hydrogens in some cases, at the molecular center, or just along the molecular axis. However, there is little characterization of the potential surface features of these complexes, features that are manifested in the structural observations, and there does not seem to be a uniform means of understanding the structures and properties. In this report, the electrical based molecular mechanics for clusters (MMC) approach has been applied to small complexes of acetylene, first to test whether it can uniformly account for the observations and second to provide a characterization of the interaction energetics and properties of the complexes. The systems considered are the acetylene dimer, trimer, and tetramer as well as mixed, binary complexes with argon, water, hydrogen fluoride, hydrogen cyanide, and ammonia.
- OSTI ID:
- 6332532
- Journal Information:
- Journal of the American Chemical Society; (USA), Vol. 112:21; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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