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- W2014664039 abstract "This paper presents a thorough unified treatment of the electric and magnetic multipole operators and the dynamics of a moving molecular system of electrons and nuclei in the presence of an arbitrary (semiclassical) electromagnetic field. The multipole operators are expressed in terms of rjc, the position of each of the particles j relative to the center of mass rc, the velocities ?jc and ?c, and the spins sj. Two levels of precision of the multipole operators and dynamics are considered: The ’’nonrelativistic’’ approximation including all terms which vary as 1/c (where c is the velocity of light) suffices for most practical applications. The multipole moments are determined by the Lorentz force on the molecule. Also, the multipole operators are related to the electric and magnetic polarization operators Popc and Mopc, respectively, as well as to the effective charge and effective current on the molecule. The Lagrangian is then determined by rearranging the ’’Newtonian’’ equations of motion into the Lagrangian form. In both the Hamiltonian and the Lagrangian, terms involving Popc and Mopc couple the external fields to the molecular dynamics. The Hamiltonian is also derived in the ’’quantum mechanical fashion’’ by making a Power–Zienau–Woolley type transformation of the usual ’’minimal coupling’’ Hamiltonian. The new coordinates are rc and a set of (N−1) linearly independent combinations of the rjc. In the determination of the electric and magnetic properties of molecules, there are significant advantages in considering moving nuclei and center of mass coordinates rather than assuming clamped nuclei. In order to explain a few very sensitive types of experimental properties, it is necessary to use the semirelativistic approximation which is accurate through all of the α4mc2 or 1/c2 terms and includes all of the fine-structural effects with the exception of the Lamb shift. The electric and magnetic multipole moments were derived in terms of the Kracjik and Foldy semirelativistic coordinates and spins. In addition to the usual ’’dipole length’’ term, the semirelativistic electric dipole operator contains spin–orbit and purely relativistic terms. The related semirelativistic Hamiltonian in the Kracjik–Foldy coordinates is stated but its very complicated derivation will be presented in another paper." @default.
- W2014664039 created "2016-06-24" @default.
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- W2014664039 date "1981-09-01" @default.
- W2014664039 modified "2023-09-23" @default.
- W2014664039 title "Interaction of molecules with electromagnetic fields. II. The multipole operators and dynamics of molecules with moving nuclei in electromagnetic fields" @default.
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- W2014664039 doi "https://doi.org/10.1063/1.442295" @default.
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