Student Co-author

HMC Undergraduate

Document Type

Article

Department

Chemistry (HMC)

Publication Date

1994

Abstract

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 of the methods employed. The same single-reference-bsed methods are then applied to linear HPC in order to assess whether it is a stable minimum or a transition state (imaginary frequencies in two dimensions). It is found that linear HPC is not a minimum on the ground-state potential surface. However, relatively high levels of correlation must be used when single-reference-based methods are employed to arrive at this conclusion. The multireference-based methods are then applied to HPC, and they too predict that it is not a minimum on the ground electronic potential surface. The qualitative nature of linear HPC is examined using CASSCF and CCSD wave functions.

Rights Information

© 1994 American Chemical Society

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Chemistry Commons

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