Possible O8plus;sngbnd;O12plus;Structures Obtained by Use of Classical Electrostatic Theory

摘要

The interaction energy in the series O2sngbnd;O6plus;through 3O2sngbnd;O6plus;is approximated as the sum of the van der Waals interactions between the neutral species and the following electrostatic interactions: monopolendash;quadrupole, quadrupolendash;quadrupole, and (monopoleplus;quadrupole)ndash;induced dipoleplus;induced dipolendash;induced dipole. Two planar O6plus;structures and charge distributions obtained by the CDOndash;IBM method were used in the O8plus;computations. The computed dissociation energyDelpar;O2sngbnd;O6plus;rpar;is certainly too large for the O6plus;structure with the larger charge on the central O2. TheDevalues computed for the O6plus;structure of smaller charge are as follows:Delpar;O2sngbnd;O6plus;rpar;thinsp;equals;thinsp;3.42, Delpar;O2sngbnd;O8plus;rpar;thinsp;equals;thinsp;3.26,andDelpar;O2sngbnd;O10plus;rpar;thinsp;equals;thinsp;3.12kcalsol;mole. Although these values are larger than the experimentalDgr;Hdeg;data, they are in reasonable agreement considering the uncertainties in the van der Waals potential and the quadrupole moments and the lack of data concerning the higher moments and polarizabilities, e.g., the quadrupole polarizability. The O8plus;sngbnd;O12plus;have been studied atTthinsp;thinsp;100deg;K. The barriers to internal rotation by the attached O2molecules are computed to be 1.2 kcal, much larger thanRTforTthinsp;thinsp;100deg;K.