Ab Initio Methods in Quantum Chemistry Part 1 (Advances in by Kenneth P. Lawley

By Kenneth P. Lawley

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Extra info for Ab Initio Methods in Quantum Chemistry Part 1 (Advances in Chemical Physics) (Vol 67)

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Theor 2A' Expt 'A' Ref. 4 1019 - - - v2 v3 HSO Harmonic vibrational frequencies, v2,v j (cm- ') Pos. 4 Geometries (X-H, S - 0 in bohr, 0 in degrees)" Calculated structural data for the two HSO isomers. ;;I f 01 87 3 38 P. J. BRUNA AND S. D. PEYERIMHOFF + + lowed by SH + 0, -t HSO* O2(Ref. 88) or H2S 0 -t HSO + H (Ref. 87) and hence the HS bond is already formed. s8390calculation^^^-^^ find HOS to be more stable by 7 kcal mol- in a rather careful studys6 employing a number of different A 0 basis sets.

55 EXCITED-STATE POTENTIALS couples those whose angular momentum quantum numbers A differ by unity. The two elements have been calculated for 13C+-23C+ and 3C+-311 interactions (Fig. 16) and show that the radial coupling element is considerably smaller than that coupling 3C+ and 311. u. Computation of the inelastic cross-section on the basis of this matrix element and the calculated potential energy curves' 27 gives very good agreement with the corresponding measured cross-sections and hence supports the idea that the charge-exchange mechanism occurs as the calculations predict.

EXCITED-STATE POTENTIALS 23 wavefunction (larger Crefc2). This methodology was applied earlier to the study of the relative stabilitiesof the 'X and 'II states in the CN' radical and is exemplified in Fig. 39eV for 'II. 1 eV. 52% respectively, which leads to a large full CI correction of 30-35 mhartree. 02 eV. 39eV obtained in the more flexible A 0 basis. This example underlines the fact that for overall accuracy it is first and foremost the A 0 basis which is the determining factor, provided the degree of sophistication in the MRD-CI expansion is carried far enough so that its influence on the final result is less critical.

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