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molecular Hessian

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  • Molecular Hamiltonian — In atomic, molecular, and optical physics as well as in quantum chemistry, molecular Hamiltonian is the name given to the Hamiltonian representing the energy of the electrons and nuclei in a molecule. This Hermitian operator and the associated… …   Wikipedia

  • Eckart conditions — The Eckart conditions, [ C. Eckart, Some studies concerning rotating axes and polyatomic molecules , Physical Review,vol. 47, pp. 552 558 (1935).] named after Carl Eckart, sometimes referred to as Sayvetz conditions, [Aaron Sayvetz, The Kinetic… …   Wikipedia

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  • Matrix (mathematics) — Specific elements of a matrix are often denoted by a variable with two subscripts. For instance, a2,1 represents the element at the second row and first column of a matrix A. In mathematics, a matrix (plural matrices, or less commonly matrixes)… …   Wikipedia

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  • GF method — Wilson s GF method, sometimes referred to as FG method, is a classical mechanical method to obtain certain internal coordinates fora vibrating semi rigid molecule, the so called normal coordinates Q k. Normal coordinates decouple the classical… …   Wikipedia

  • Atoms in molecules — The atoms in molecules or atoms in molecules or quantum theory of atoms in molecules (Qtaim) approach is a quantum chemical model that characterizes the chemical bonding of a system based on the topology of the quantum charge density. In addition …   Wikipedia

  • Z-matrix (chemistry) — In chemistry, the Z matrix is a way to represent a system built of atoms. A Z matrix is also known as an internal coordinate representation. It provides a description of each atom in a molecule in terms of its atomic number, bond length, bond… …   Wikipedia

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