Calculations on the HCl--Ar van der Waals complex
Previously determined anisotropic intermolecular potentials for HCl--Ar are tested for comparison with the recent molecular beam resonance experiments on the van der Waals complexes. The Schrodinger equation for the coupled rotational and vibrational motion of the complex is solved accurately by a close coupling method. Energy levels, and expectations of the dipole moment, costheta, and cos$sup 2$theta, where theta is the Ar--HCl center of mass-H angle, have been computed for the lower states of $sup 40$Ar complexes with H$sup 35$Cl, H$sup 37$Cl, D$sup 35$Cl, and D$sup 37$Cl. Rotational and centrifugal distortion constants were also computed for the lowest level. The assignment of the angle theta is discussed, and our results support the acute choice (i.e., H on the average between the Cl and Ar nuclei). The shift in angular expectations with HCl isotope distinguishes between the potentials tested here, and comparison with the experiments suggests that the true potential has an absolute minimum near theta=0degree. However, none of the available potentials fits both the scattering data and the bound state spectroscopic data quantitatively. This demonstrates that the simultaneous analysis of scattering and bound state data constrains the potential much more than either alone. (AIP)
- Research Organization:
- Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-33-019697
- OSTI ID:
- 4094315
- Journal Information:
- J. Chem. Phys., v. 64, no. 1, pp. 354-363, Journal Name: J. Chem. Phys., v. 64, no. 1, pp. 354-363; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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