منابع مشابه
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The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal-mode analysis to calculate the vibrational and rotational contributions. We utilize path-integral Monte Carlo for going beyond the harmonic analysis and to calculate the vibrational and rotational contributions to ab initio energies. This is...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2009
ISSN: 1742-6596
DOI: 10.1088/1742-6596/174/1/012046