How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference13 articles.
1. Investigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with GG and GTG' [G = gauche, T = trans] sequences
2. Enumeration of the Conformers of Unbranched Aliphatic Alkanes
3. Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?
4. Gaussian 03, Revision B.03;Frisch,2003
5. An example of a reference work;Parr,1989
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