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arXiv · 1108.4486

Structures and energetics of hydrocarbon molecules in a wide hydrogen chemical potential range

Y. X. Yao·C. Rareshide·T. L. Chan·C. Z. Wang·K. M. Ho
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Abstract

We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical potential is applied for the search. The resultant low-energy structures are further studied by ab initio quantum chemical calculations. The lowest-energy structures are presented with several additional low-energy structures for comparison. The results are expected to provide useful information for some unresolved astronomical spectra and the nucleation of growth of nano-diamond film.

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Y. X. Yao, C. Rareshide, T. L. Chan, C. Z. Wang, K. M. Ho. 2011-08-23. Structures and energetics of hydrocarbon molecules in a wide hydrogen chemical potential range. https://arxiv.org/abs/1108.4486

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