Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory
نویسندگان
چکیده
منابع مشابه
Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn–Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of resonances are calculated self-consistently in terms of complex densities, potentials and wavefunctions using adapted versions of the known algorithms from DFT. We il...
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Correspondence: [email protected] Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, UK Abstract The large electric dipole moments associated with highly excited Rydberg states of atoms and molecules make gas-phase samples in these states very well suited to deceleration and trapping using inhomogeneous electric fields. The methods of Rydberg-Stark de...
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Nós calculamos os potenciais de ionização verticais (VIPs) de nove moléculas pequenas, bem como, os potenciais de uracil e do C 2 F 2 usando diferentes métodos: i) semi-empírico HAM/3; ii) semi-empírico AM1; iii) não empírico Teoria do Funcional de Densidade (TFD) com os modelos uDI(B88-P86)/cc-pVTZ e -ε(SAOP)/TZP; iv) ab initio HF/cc-pVTZ. Os resultados numéricos obtidos com HAM/3 são mais pró...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2013
ISSN: 1948-7185
DOI: 10.1021/jz401110h