MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity-Reference-Cited by-同舟云学术

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

Published:2012-08 Issue:8 Volume:183 Page:1803-1812
ISSN:0010-4655
Container-title:Computer Physics Communications
language:en
Short-container-title:Computer Physics Communications

Author:

Zheng Jingjing,Mielke Steven L.,Clarkson Kenneth L.,Truhlar Donald G.

Funder

U.S. Department of Energy (DOE)

DOE

Publisher

Elsevier BV

Subject

General Physics and Astronomy,Hardware and Architecture

Reference50 articles.

1. Calculation of Energy Levels for Internal Torsion and Over‐All Rotation. III

2. A simple approximation for the vibrational partition function of a hindered internal rotation

3. Partition functions and densities of states for butane and pentane

4. Ab initiostatistical thermodynamical models for the computation of third-law entropies

5. The hindered rotor density-of-states interpolation function

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