Diagonal Born-Oppenheimer Correction Based on Spin-Free Relativistic Hamiltonians

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概要

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• Methodologies beyond the Born-Oppenheimer (BO) approximation are nowadays important to explain high precision spectroscopic measurements. Our work is the first development and application of the diagonal BO correction (DBOC) based on spin-free relativistic Hamiltonians. We used the second and infinite-order Douglas-Kroll-Hess Hamiltonians at their spin-free levels. Our test calculations of noble atoms (He – Xe) show that the DBOC energy (EDBOC) is approximately proportional to atomic number Z. Hence the BO correction generally increases when a molecule contains heavier atoms. We also computed the adiabatic corrections to the barrier heights for linearization of H2X molecules where X = O, S, Se, and Te, to discuss DBOC corrections for heavy elements.

• 日本コンピュータ化学会の論文

著者

• Hada Masahiko

  Department Of Chemistry Graduate School Of Science And Engineering Tokyo Metropolitan University

• SCHMIDT Michael

  Department of Chemistry and Ames Laboratory (US-DOE), Iowa State University, Ames, Iowa 50011, USA

• IMAFUKU Yuji

  Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, 1–1 Minami–Osawa, Hachioji–shi, Tokyo 192–0397, Japan

• ABE Minori

  Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, 1–1 Minami–Osawa, Hachioji–shi, Tokyo 192–0397, Japan

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• Diagonal Born-Oppenheimer Correction Based on Spin-Free Relativistic Hamiltonians

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