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diabatic
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There are 8 letters in DIABATIC ( A1B3C3D2I1T1 )
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Definitions of diabatic in various dictionaries:
adj - involving a transfer of heat
DIABATIC - In quantum chemistry, the potential energy surfaces are obtained within the adiabatic or BornOppenheimer approximation. This corresponds to a represe...
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Possible Dictionary Clues |
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describing a process that involves the gain or loss of heat, and a change in entropy |
involving a transfer of heat |
Designating a process in which heat enters or leaves the system concerned of or relating to such a process. Contrasted with adiabatic. |
Diabatic description |
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In quantum chemistry, the potential energy surfaces are obtained within the adiabatic or BornOppenheimer approximation. This corresponds to a representation of the molecular wave function where the variables corresponding to the molecular geometry and the electronic degrees of freedom are separated. The non separable terms are due to the nuclear kinetic energy terms in the molecular Hamiltonian and are said to couple the potential energy surfaces. In the neighbourhood of an avoided crossing or conical intersection, these terms cannot be neglected. One therefore usually performs one unitary transformation from the adiabatic representation to the so-called diabatic representation in which the nuclear kinetic energy operator is diagonal. In this representation, the coupling is due to the electronic energy and is a scalar quantity which is significantly easier to estimate numerically. * In the diabatic representation, the potential energy surfaces are smoother, so that low order Taylor serie |