Quantum-Mechanical Hamiltonians for Cons
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M. Menou; X. Chapuisat
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Article
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1993
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Elsevier Science
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English
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Whereas model constraints (e.g., frozen bonds, fixed bending or torsonial angles, rigid atomic groups, etc.) are often imposed in calculations of the potential energies of polyatomic molecules by quantum-chemical methods. the derivation of exact expressions for the corresponding kinetic energy opera