Relations between diatomic constants and the features of the potential energy surfaces.

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概要

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• The semiempirical method is used to calculate potential energy surfaces. The linear H<SUB>3</SUB> and rectangular H<SUB>4</SUB> systems have been chosen as standard surfaces in order to compare the surface features. Relationships between diatomic constants and topological features along a minimum energy path, and the height and location of the barrier, are demonstrated.

• 公益社団法人 日本化学会の論文

著者

• Tanaka Noboru

  Hachinohe Institute of Technology

関連論文

• Relations between diatomic constants and the features of the potential energy surfaces.

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