D. Scharf, J. Jortner and U. Landman, atomic and molecular quantum mechanics by the path integral molecular dynamics method: Chem. Phys. Letters 130 (1986) 504

Atomic and molecular quantum mechanics b

Atomic and molecular quantum mechanics by the path integral molecular dynamics method

✍ Dafna Scharf; Joshua Jortner; Uzi Landman 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 564 KB

The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na+ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and