Anharmonic effects on the structural and vibrational properties of the ethyl radical: A path integral Monte Carlo study
作者： Telesforo López-Ciudad , Rafael Ramı́rez , Joachim Schulte , Michael C. Böhm
DOI: 10.1063/1.1591731
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摘要: The structural and vibrational properties of the ethyl radical have been investigated by a series finite temperature simulations that treat nuclei as quantum particles. potential energy surface electronic ground state has described nonorthogonal tight-binding Hamiltonian provides results in reasonable agreement with ab initio methods. nature path integral Monte Carlo at temperatures between 25 1000 K. Special interest deserves determination anharmonic tunneling effects zero-point structure. In particular, we studied influence both on mean value fluctuations equilibrium bond lengths angles. local structure center is found to be planar result motion atomic nuclei, even though minimum configuration exhibits pyramidal for this center. Anharmonic effect...
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