Potential Energy Constants, Rotational Distortion Constants, and Thermodynamic Properties of B11H3CO, B11D3CO, B10H3CO, and B10D3CO

Abstract

Potential energy constants have been obtained for the BH₃CO molecule by use of the Wilson FG matrix method. The derivatives of the moments of inertia tensor components, with respect to the symmetry coordinates, of an axially symmetric ZX₃YW molecule of C_3v symmetry have been evaluated. With these derivatives and the elements of the potential energy matrices, the rotational distortion constants for B¹¹H₃CO, B¹¹D₃CO, B¹⁰H₃CO, and B¹⁰D₃CO have been calculated. The calculated values are in good agreement with the values obtained in the microwave experiments by Gordy et al. The heat content, free energy, entropy, and heat capacity have been calculated for the four molecules for the ideal gaseous state at 1 atmos pressure, with a rigid‐rotor harmonic‐oscillator approximation.