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Potential energy curves of the states X 2 Σ + , B (1) 2 Σ + and A (1) 2 Π of the NaHe molecule have been calculated accurately in a large range of internuclear distances R from SA-CASSCF-MRCI calculations, using molecular orbitals expanded in cc-pV5Z basis sets. Transition dipole moments have also been calculated for the X–B, X–A and A–B transitions, in the...
1H nuclear magnetic resonance NMR spin-Hamiltonian parameters: chemical shifts delta and spin-spin coupling constants J have been calculated for the three polyamines: putrescine, spermidine and spermine present in prostate tissue using density functional theory. Molecules in the gas-phase as well as in solution in water were investigated. From calculated delta and J values, NMR spectra were simulated...
Ab initio CASSCF/MRCI calculations have been performed for the molecule LaCl, for 11 molecular states in the representation 2S+1 Λ (+/-) (neglecting spin-orbit effects). The corresponding 25 molecular states in the representation Ω (+/-) (including spin-orbit effects) have been subsequently determined using a semi-empirical...
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