Ab initio prediction of the potential energy surface and vibration-rotation energy levels of CaCl2.
The equilibrium structure and potential energy surface of calcium dichloride (CaCl2) have been determined from accurate ab initio calculations using the coupled-cluster method, CCSD(T), in conjunction with basis sets of quadruple- and quintuple-zeta quality. The CaCl2 molecule was found to be linear at equilibrium. The vibration-rotation energy levels of various CaCl2 isotopomers were predicted by the variational method. The calculated spectroscopic constants could be used to guide future high-resolution spectroscopic experiments on calcium dichloride.
Koput
Jacek
J
Department of Chemistry, Adam Mickiewicz University, 60-780 Poznań, Poland.