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Molecular Hamiltonian
In
atomic, molecular, and optical physics
and
quantum chemistry
, the
molecular Hamiltonian
is the
Hamiltonian
operator representing the
energy
of the
electrons
and
nuclei
in a
molecule
. This operator and the associated
Schrödinger equation
play a central role in
computational chemistry
and
physics
for computing properties of molecules and aggregates of molecules, such as
thermal conductivity
,
specific heat
,
electrical conductivity
,
optical
, and
magnetic properties
, and
reactivity
.
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