FN Archimer Export Format PT J TI The double Renner effect in the (X)over-tilde(2)A '' and (A)over-tilde (2)A ' electronic states of HO2 - art. no. 114316 BT AF MELNIKOV, V ODAKA, Tina JENSEN, P HIRANO, T AS 1:1,3;2:1,4;3:1;4:2; FF 1:;2:PDG-DOP-DCB-IDM-RIC;3:;4:; C1 Univ Wuppertal, Fac Math & Nat Sci, Dept Chem, D-42097 Wuppertal, Germany. Ochanomizu Univ, Fac Sci, Dept Chem, Tokyo 1128610, Japan. Tomsk Polytech Univ, Dept Appl Phys, Tomsk 634050, Russia. IFREMER, Ctr Brest, F-29280 Plouzane, France. C2 UNIV WUPPERTAL, GERMANY UNIV OCHANOMIZU, JAPAN UNIV TOMSK POLYTECH, RUSSIA IFREMER, FRANCE SI BREST SE PDG-DOP-DCB-IDM-RIC IN WOS Ifremer jusqu'en 2018 copubli-europe copubli-int-hors-europe IF 3.149 TC 13 UR https://archimer.ifremer.fr/doc/2008/publication-4202.pdf LA English DT Article AB A theoretical investigation of the (X) over tilde (2)A '' and (A) over tilde (2)A' electronic states of the HO2 radical is reported. Both electronic states have nonlinear equilibrium geometries and they correlate with a (2)Pi state at linear geometries so that they exhibit the Renner effect. In highly excited bending states, there is tunneling between two equivalent minima (with geometries where the H nucleus is bound to one, or the other, of the two O nuclei), and the two linear geometries H-O-O and O-O-H become accessible to the molecule. Thus, HO2 affords an example of the so-called double Renner effect. Three-dimensional potential energy surfaces for the (X) over tilde (2)A '' (A) over tilde (2)A' and electronic states of HO2 have been calculated ab initio and the global potential energy surfaces for the states have been constructed. These surfaces have been used, in conjunction with the computer program DR [Odaka et al., J. Mol. Structure 795, 14 (2006); Odaka et al., J. Chem. Phys. 126, 094301 (2007)], for calculating HO2 rovibronic energies in the "double-Renner"-degenerate electronic states (X) over tilde (2)A '' and (A) over tilde (2)A'. The results of the ab initio calculations, the rovibronic energies obtained, and analyses of the wavefunctions for selected states are presented. (c) 2008 American Institute of Physics. PY 2008 PD MAR SO Journal of Chemical Physics SN 0021-9606 PU American Institute of Physics VL 128 IS 11 UT 000254292500036 DI 10.1063/1.2827490 ID 4202 ER EF