PERIODIC SYSTEM OF DIATOMIC AND n-ATOMIC MOLECULES: STATUS REPORT
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Date
1982
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Ohio State University
Abstract
We analysed tabulated data for neutral and ionized diatomic molecules: thermodynamic properties, ionicity, condensation point, 16 spectroscopic/collision properties and for 6 of them $(\Delta prop,/\Delta ioniz.) \theta constant n_{C}$ and for 4 of these (d prop./d ioniz.) $\theta constant n_{C}.^{1}$ These data firstly support a periodic system of diatomic molecules (PSDM) which initially assumes the two atoms to have weak $interaction.^{2}$ The PSDM is constructed in 4-space by direct product of the periodic chart of the atoms (PCA), a matrix, with $itself.^{3}$ Visualizable 3-d projections will be shown. This construction suggests that properties common to atoms and to molecules should be multiplicative or additive. Some properties are, e.g. number of electrons (!), radit and $r_{e}$ (poorly), and (d IP/d ioniz.) $\theta constant n_{e},^{4}$ The data secondly support refinements of the PSDM based on group theory, which turn rests on a preferred form of the $PCA.^{5}$ Diatomics have been classified according to isoelectronic series and to extent of heteronuclearicity by means of operators compatible with the group. The construction based on the direct product, and the transformation to isoelectronic and heteronuclear coordinates, are being generalized to n-atomic molecules. An algorithm exists for mapping ionized diatomic molecules onto the coordinate frame of the PSDM. Least-squares fitting of data for neutral (with, if desired, ionized) molecules to simple functions of from one to four coordinates has begun and some $r_{e}$ have $predicted.^{2}$
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$^{1}$ R. Hefferlin and M. Kutzner, J. Chem. Phys. 75, 1035 (9181): C.H. Cillespie and M. Inokuti, Phys. Rev. A, 22, 2430 (1980); more in bibliography for reference #4. $^{2}$ R. Hefferlin et al, J. Quant. Spectr. Rad. Transfer 21, 315 and 337 (1979). $^{3}$ R. Hefferlin and H. Kuhlmean, J. Quant. Spectr. Rad. Transfer 24, 379 (1980). $^{4}$ R. Hefferlin and W. Innis, submitted to J. Chem. Phys. $^{5}$ G. V. Jhuvikin and R. Hefferlin, Khimicheskaya Phyaika (new Soviet journal), in press; Report SMC #2400ay for National Academy of Sciences, appendix, September 17, 1981.