title: On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F.
abstract: 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 multi-state complete active space perturbation theory (MS-CASPT2) methods. Both levels of theory confirm the diradicaloid character (DC) of the HNg2F 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.
authors.affiliation: Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece, Molecular Sciences Institute, Universitat de València, Apartado 22085, València ES-46071, Spain, Accelrys Inc., Telesis Court, San Diego, California 92121, United States, and Department of Informatics and Computer Technology, Lamia Institute of Technology, Third Km Old National Road, 35100, Lamia, Greece.
authors.forename: A
authors.initials: A
authors.lastname: Avramopoulos
authors.affiliation: Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece, Molecular Sciences Institute, Universitat de València, Apartado 22085, València ES-46071, Spain, Accelrys Inc., Telesis Court, San Diego, California 92121, United States, and Department of Informatics and Computer Technology, Lamia Institute of Technology, Third Km Old National Road, 35100, Lamia, Greece.
authors.forename: L
authors.initials: L
authors.lastname: Serrano-Andrés
authors.affiliation: Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece, Molecular Sciences Institute, Universitat de València, Apartado 22085, València ES-46071, Spain, Accelrys Inc., Telesis Court, San Diego, California 92121, United States, and Department of Informatics and Computer Technology, Lamia Institute of Technology, Third Km Old National Road, 35100, Lamia, Greece.
authors.forename: J
authors.initials: J
authors.lastname: Li
authors.affiliation: Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece, Molecular Sciences Institute, Universitat de València, Apartado 22085, València ES-46071, Spain, Accelrys Inc., Telesis Court, San Diego, California 92121, United States, and Department of Informatics and Computer Technology, Lamia Institute of Technology, Third Km Old National Road, 35100, Lamia, Greece.
authors.forename: M G
authors.initials: MG
authors.lastname: Papadopoulos