| Autor: |
R.H. Tipping, F.M. Fernández |
| Rok vydání: |
1992 |
| Předmět: |
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| Zdroj: |
Spectrochimica Acta Part A: Molecular Spectroscopy. 48:1283-1291 |
| ISSN: |
0584-8539 |
| Popis: |
We obtain accurate analytical expressions for partition functions valid for all values of temperature by the application of the Euler—Maclaurin summation formula to that part of the sum over the energies that is dominant at high values of T. Several useful properties of the Euler—Maclaurin summation formula are easily derived by means of an operator formalism. As an illustrative example we explicitly consider the rotational partition function for diatomic molecules and use the analytical expressions to introduce centrifugal distortion effects and to calculate the contribution of the rotational motion to the specific heat. The accuracy of the analytical expressions is tested by comparison with exact numerical calculations. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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