Argon dimer

Dg, Rg. and cOg for the argon dimer (van Mourik and Dunning Jr., to be published) are plotted in Figure 4. The results are similar to the corresponding He2 curves (see Figures 1 and 3), although there are now easily recognized oscillations in the uncorrected results. As in He2, the counterpoise-corrected curves are well behaved and can be used to establish the CBS limit with some confidence. 

Fig. 4. Counterpoise-corrected and uncorrected and ( for the argon dimer, computed with the d-aug-cc-pVnZ sets. The dashed lines represent the estimated CBS limit.

Waals dimers [266, 267, 302, 328], The theoretically predicted dimer Raman spectra [262, 263] have hitherto not been observed in the laboratory, presumably because of the substantial width (%10GHz) of the 5145- and 4880-A argon laser lines commonly employed in such work and because the high gas densities used tend to broaden the rotational features and render them indiscernible [262], Nevertheless, the envelopes of the rotational van der Waals dimer bands have been seen in several gases and mixtures [229, 230, 266, 267, 328]. Under more favorable jet expansion conditions, high-resolution argon dimer spectra have been obtained recently [280], There seems to be little room for doubt that eventually van der Waals dimer spectra will be obtained with ordinary Raman or third-order nonlinear techniques [676]. 

Fig. 20.5. Calculated bond energy potentials of argon dimer for long-range exchange corrected functionals (LC-SOP, LC-BOP, and LC-PBEOP). Pure functionals are also presented for comparison. Highly accurate potentials are also shown for comparison.

Step is too large, then the trajectory will blow up, as can be seen for the argon dimer system with a time step of 100 fs (Figure 7 6)... 

From the value of e in Table 10.1 for argon dimer, Ar2, and the 6.43 kj moP required to vaporize bulk argon from liquid to gas, estimate the total number of intermo-lecular bonds that must be broken to free one argon atom from the bulk liquid. 

Fernandez et al calculated the frequency dependent interaction-induced second hyperpolarizability of two argon atoms. Subsequently, they evaluated the dielectric, the refractivity, the Kerr and the hyperpolarizability second virial coefficients. They obtained the interaction-induced mean and the anisotropy of the dipole polarizability and the mean second hyperpolarizability of Ai2 in the range of internuclear separations defined by 5 < R/ao < 30 at the CCSD level of theory, keeping the ten innermost MO frozen. They tested several basis sets at the experimental bond length of the argon dimer. Their final choice for the calculations was a d-aug-cc-pVTZ-33211 basis. 

Sloth and Larsen explored the use of methane as a reaction gas in the DRC for the determination of Se. All selenium isotopes, m jz 74,76,77,78,80 and 82, were detected in steady-state (continuous nebulisation) mode. Under optimised DRC conditions (Table 7.3), the argon dimer... 

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