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- W1566262717 abstract "Abstract This article describes the computation of the third‐law gas‐phase entropy of a molecule. Formulae from statistical thermodynamics are used, on the basis of canonical partition functions and relying on molecular parameters determined ab initio. Sensitivity of computed entropies to the ab initio accuracy of molecular parameter values will be discussed. Special discussion is devoted to approximations dealing with multiple minima of fluxional molecules, particularly rotational conformers connected by internal rotation." @default.
- W1566262717 created "2016-06-24" @default.
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- W1566262717 date "1998-09-25" @default.
- W1566262717 modified "2023-09-23" @default.
- W1566262717 title "Entropy from Quantum Chemical Computations" @default.
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- W1566262717 doi "https://doi.org/10.1002/0470845015.cu0027" @default.
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