High-level ab initio potential energy surfaces and vibrational energies of H2CS

Details High-level ab initio potential energy surfaces and vibrational energies of H2CS High-level ab initio potential energy surfaces and vibrational energies of H2CS

Aug 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011jchph.135g4302y&link_type=abstract

Journal of Chemical Physics, Volume 135, Issue 7, pp. 074302-074314

Physics

Chemical Physics

2

Scientific paper

Six-dimensional (6D) potential energy surfaces (PESs) of H2CS have been generated ab initio using the recently proposed explicitly correlated (F12) singles and doubles coupled cluster method including a perturbational estimate of connected triple excitations, CCSD(T)-F12b [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] in conjunction with F12-optimized correlation consistent basis sets. Core-electron correlation, high-order correlation, scalar relativistic, and diagonal Born-Oppenheimer terms were included as additive high-level (HL) corrections. The resulting 6D PESs were represented by analytical functions which were used in variational calculations of the vibrational term values below 5000 cm-1. The best PESs obtained with and without the HL corrections, VQZ-F12* HL and VQZ-F12*, reproduce the fundamental vibrational wavenumbers with mean absolute deviations of 1.13 and 1.22 cm-1, respectively. A detailed analysis of the effects of the HL corrections shows how the VQZ-F12 results benefit from error cancellation. The present purely ab initio PESs will be useful as starting points for empirical refinements towards an accurate "spectroscopic" PES of H2CS.

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