Physical Sciences and Mathematics Commons^™

A Theoretical Investigation Of The Stability Of Hpc, Hannah S. Hong, Robert J. Cave

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Several ab initio methods are applied to the study of two linear isomers of methylidyne phosphine, HCP, and HPC. Single-reference correlation methods ranging from second-order Møller-Plesset theory to coupled cluster singles and doubles theory with noninterative inclusion of connected triple excitations were applied in a variety of basis sets of increasing size. In addition, complete active space self-consistent field wave functions, multireference singles and doubles configuration interaction, and averaged coupled pair functional theory were also applied to HPC. For HPC comparison of the single-reference based results is made with experimental data and previous theory to assess the accuracy …