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On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F

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On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F
Παπαδόπουλος, Μάνθος Γ.
Li, J.
Serrano-Andres, L.
Avramopoulos, A.
Άρθρο σε επιστημονικό περιοδικό
2010-11
The electronic ground state of H-Ng-Ng-F (Ng = Ar, Kr, Xe) has been studied theoretically by employing the ab initio complete active space valence bond (CASVB) and multistate complete active space perturbation theory (MS-CASPT2) methods. Both levels of theory confirm the diradicaloid character (DC) of the HNg(2)F ground state, increasing in the order Ar > Kr > Xe. The very significant effect of the first and, even more, the second Xe atom on the (hyper)polarizabilities has been shown and interpreted. Thus, the present results demonstrate a mechanism for producing very large (hyper)polarizabilities.
Washington
Φυσική (EL)
Χημεία (Γενικά) (EL)
Chemistry (General) (EN)
Physics (EN)
Physics, Atomic, Molecular & Chemical
Chemistry, Physical
English
American Chemical Society
Journal of Chemical Theory and Computation
© AMER CHEMICAL SOC
© AMER CHEMICAL SOC (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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