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Theoretical study of electron affinities for selected diatomic molecules
electron affinity DFT methods
2011/5/9
Ab initio Hartree–Fock (HF) methods and different hybrid density functional theories (DFT), i.e.,
LSDA, BPV86, B3LYP, B3PV91, MPW1PW91, PBEPBE, PBE1PBE, HCTH, THCTH and
TPSSTPSS, have been used to e...
Exotic states of diatomic molecules and methods of their description
diatomic molecules potential energy curves
2011/5/3
Various methods for representation of electronic states in diatomic molecules basing on experimental spectroscopic data are critically compared. The technique of pointwise inverted perturbation approa...