A theoretical procedure for determining rovibrational eigenstates of van der Waals complexes

✍ Scribed by Daiqian Xie; Guosen Yan

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 122 KB
• Volume: 66
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)66:2<119::aid-qua2>3.0.co;2-y

✦ Synopsis

A theoretical procedure for determining rovibrational eigenstates of van der Waals complexes is presented. In this procedure, the self-consistent field method is used to optimize the basis sets for bending and stretching motions in the van der Waals complex; then, the configuration-interaction method is employed to produce converged results. Numerical radial basis functions are used in solving the vibrational eigenvalue problems. Comparison with other approaches for the Ar-HCl complex is made. The results show that it is possible to obtain a comparable level of accuracy by using fewer configurations.