Calculation of statistical thermodynamic properties - Journal of

Bits and pieces, 9. A computer program for the calculation of specific heat, entropy, enthalpy, and Gibbs free energy of polyatomic molecules...
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Two credits of B in a Preparation for Chemistry is a better experience than five hours of F in our general chemistry course. T h e number we lose hv this route is less than the number we save. James W. Beatty thanks and acknowledges the support of a grant from the Camille and Henry Dreyfus Foundation, Dr. William Butler, and Professor Paul Rasmussen of the University of Michigan for a summer working with their group, and Ripon College for a sabbatical leave to undertake this project. Copies of the materials may be obtained by writing to J. W. Beatty a t the above address. Where a charge is indicated, the check should be made out t o the Ripon College Chemistry Department. a) Sample of selected output. No charge. b) Copies of the nine programs on tape cassettes, listings and sample output. $50. e) Listings of the nine programs plus sample output. $10. d) A copy of the course text. $5.

Calculation of Statistical Thermodynamic Properties P. A. Vicharelli and C. 8. Collins

University of Texas at Dallas P.O. Box 688 Richardson, Texas 75080 The theoretical calculation of thermodvnamic moperties . . p d v ~ I m i i ci i i ~ J tt d s i r m t x r u d u r a l p a r a n i t ~ t t n:411dvibratit.rtimt. u ~ drrliahle sources of thermochemical data. Calculited values are particularly useful for compounds for which t h e direct measurement of these properties is difficult. In addition, theoretical thermodynamic properties are useful for the prediction of reaction equilibria and the evaluation of the thermodynamic feasihility of a given chemical process. We report here that we have developed a computer program for the calculation of the specific heat, entropy, enthalpy, and Gibbs free energy of polyatomic molecules. An ideal gas, a t 1 atm pressure, composed of rigid rotors capable of vibrating a s i n d e ~ e n d e n tharmonic oscillators has been used as the model for the system. T h e calculations are performed using the well-known methods of statistical mechanics (5). T h e input data consist of the molecular weight, the moments of inertia (or rotational constants), and vibrational frequencies, (,I

~ascH1,& d e m e n t e d on i n Apple I1 computer, and should be s minor modificareadilv transferred to other c o m ~ u t e rwith tions. copies of the program with documentation and sample output are available upon request.

A Program Package for QuantitativeAnalysis Laboratory Ronald T. Criasia Kean College of New Jersey Union, New Jersey 07083 Over the ~ a s few t vears the introduction of computer techniques as an aid in calculations has enhanced t h e efficiencv of t h e Quantitative Analvsis Laboratories a t Kean r nuw fin11