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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Application of the Eckart Condition to the Determinant Method of Kilpatrick and Pitzer for the internal rotation.

2011년 8월 5일 16시 30분 41초
Ⅲ-PHYS.P-59 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
금 <발표Ⅲ>
저자 및
양지현, 안익성, 민병진1
연세대학교 화공생명공학부, Korea
1배재대학교 화학과, Korea
Pitzer developed useful approximation method to determine partition functions and tabulated the thermodynamic functions for a molecule with a rigid symmetric rotating top. Extending the internal rotational degrees of freedom, Kilpatric and Pitzer suggested the determinant method case to calculate reduced moments of inertia for a molecule with general symmetrical of unsymmetrical tops attached to either rigid or rotating frame. The moments and direction cosines are the elements of the kinetic energy matrix for rotation of the molecule. The off-diagonal elements are the coefficients in the quadratic expression for the rotational kinetic energy of the cross products of the overall angular velocities about the principal axes with the angular velocities of the attached tops. All conformers of the molecule are translated to a reference frame where the origin is at the center of mass. In our study, we used the Eckart Conditions to generate the displacement vector from mass weighted Cartesian coordinates to a set of 3N coordinates where rotation and translation of the molecule are separated out, leaving 3N-6 internal modes. In center of mass coordinate system, it was presented by overall translational vector, overall rotational vector, and displacement vector. Displacement vector can be calculated by cross product of normalized vector and vector between top and bond. And we diagonalize submatrix using Jacobi method. Finally, comparing traditional method’s result and our one, we discuss validity of new method.