electronic hamiltonianの例文

例文

1. The electronic structure is what is described by the electronic Hamiltonian and the dynamics correspond to the molecular Hamiltonian.
2. Here | \ zeta _ { n } \ rangle; n = j, k are eigenfunctions of the electronic Hamiltonian assumed to form a complete Hilbert space in the given region in configuration space.
3. Within this framework the molecular Hamiltonian has been simplified to the so-called "'clamped nucleus Hamiltonian "', also called "'electronic Hamiltonian "', that acts only on functions of the electronic coordinates.
4. Here " N " is the number of electrons in the molecule under consideration ( a factor of 2 in the energy arises from the fact that each orbital is occupied by a pair of electrons with opposite spin ), \ hat { H } is the usual electronic Hamiltonian, \ hat { f } ( k ) is the one-electron Fock operator, and " ? " " i " is the orbital energy belonging to the doubly occupied spatial orbital " ? " " i ".