Abstract
The Pitzer-Gwinn method is applied to calculate partition functions at 200-4000 K for 26 potential energy curves exhibiting various types and degrees of anaharmonicity. This method, when combined with a simple approximation to estimate the zero point energy, yields reasonably reliable results for all cases studied.
Original language | English (US) |
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Pages (from-to) | 4090-4094 |
Number of pages | 5 |
Journal | The Journal of chemical physics |
Volume | 75 |
Issue number | 8 |
DOIs | |
State | Published - Jan 1 1981 |