Computation of molecular parity violation using the coupled-cluster linear response approach

Abstract

In memoriam, Nicholas C. Handy.We report the implementation of a coupled-cluster linear response approach for the computation of molecular parity violation (in the framework of the PSI3 code, in particular). The approach is applied first to molecules such as hydrogen peroxide (HOOH), hydrogen disulfide (HSSH) and dichlorinedioxide (ClOOCl), which have been studied previously. The importance of including correlation is demonstrated for these examples, also including selected variations of geometry providing parity violation as a function of torsional angles. For the substituted allenes, 1,3 difluoroallene (CHF=C=CHF), 1,fluoro,3 chloroallene (CHF=C=CHCl) and 1,3 dichloroallene (CHCl=C=CHCl), we find that in particular the last molecule may be a suitable candidate for the experimental study of molecular parity violation.