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Nuclear coordinates - PowerPoint PPT Presentation

In atomic units i.e. ~ = q e = m e = 1

4. Molecular many electron systems: electronic & nuclear movement. Hamiltonian for a polyatomic molecule treated as Coulomb system with N nuclei (coordinates {R ? }) and n electrons (coordinates {r i }) :. In atomic units i.e. ~ = q e = m e = 1. Kinetic energy operator for nuclei

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Chemistry in Computers: From Educational Tools to Computational Chemistry

Chemistry in Computers: From Educational Tools to Computational Chemistry. Rituraj Kalita Sr. Lecturer in Chemistry, Cotton College, Guwahati (web-site: www.geocities.com/riturajkalita) Essay & Presentation Finalized in: June, 2006 (web-page: www.geocities.com/riturajkalita/ccworkshop.htm).

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330 views • 19 slides

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Nuclear coordinates - PowerPoint PPT Presentation

In atomic units i.e. ~ = q e = m e = 1

Chemistry in Computers: From Educational Tools to Computational Chemistry