Equilibrium structure of PH 2Br

Abstract

The structure of monobromophosphane has been calculated ab initio at the MP2 and CCSD(T) levels using a polarized triple-zeta basis set. For comparison, a relativistic compact effective core potential has also been used for Br. Equilibrium and ground state rotational constants as well as centrifugal distortion constants have been predicted for both isotopic species PH 2 79Br and PH 2 81Br. The r z and r e structures have bee determined by combining the experimental rotational constants and the ab initio geometry and force field.