Results of geometry optimizations for H2 molecule (IMAGE)

Osaka Metropolitan University

Results of geometry optimizations for H2 molecule

Caption

Geometry optimizations with various initial values of the H–H interatomic distance revealed that the calculation quickly converges to the equilibrium bond length within 10 iterations, no matter which interatomic distance is used to start the calculation.

Credit

Kenji Sugisaki, Kazunobu Sato, and Takeji Takui, OMU

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