On the Effect of Centrifugal and Anharmonicity on Rotational and Vibrational Partition Function for Linear, Symmetric Top and Asymmetric Top Molecules

H. Iloukhani and S. Noorizadeh

Department of Chemistry, Faculty of Science, Bu-Ali-Sina University, Hamadan Iran.

ABSTRACT:

Rotational partition function, Qr at various temperatures have been calculated with regarding spin correction as well as centrifugal distortion. Vibrational partition function, Qv are also estimated at various temperatures with the effect of anharmonicity. HCN and C2H2 as linear molecules, CHD3 and NH3 as symmetric top molecules and H2O and H2S as asymmetric top molecules are selected. It has bean found that values of Qr for linear molecules gave good agreement with ideal ones, where as those for other types of molecules showed deviation with ideal ones. Data of Qv for H2O and H2S are also obtained and indicated much values rather than ideal ones. For all cases with increasing temperature Q and Qv enhanced

KEYWORDS:

Anharmonicity; Symmetric; H2O; H2S

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Copy the following to cite this article: Iloukhani H, Noorizadeh S. On the Effect of Centrifugal and Anharmonicity on Rotational and Vibrational Partition Function for Linear, Symmetric Top and Asymmetric Top Molecules. Orient J Chem 1998;14(3).

Copy the following to cite this URL: Iloukhani H, Noorizadeh S. On the Effect of Centrifugal and Anharmonicity on Rotational and Vibrational Partition Function for Linear, Symmetric Top and Asymmetric Top Molecules. Orient J Chem 1998;14(3). Available from:http://www.orientjchem.org/?p=37202