Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (7): 1136.

• Articles • Previous Articles     Next Articles

A Vibrational SCF-CI Method for Determining Rovibrational Eigenstates of Weakly Bound Complexes

XIE Dai-Qian, YAN Guo-Sen   

  1. Department of Chemistry, Sichuan University, Chengdu 610064
  • Received:1997-01-22 Online:1997-07-24 Published:1997-07-24

Abstract: Avibrational self-consistent field-configuration-interaction(SCF-CI)method for determining rovibrational eigenstates of weakly bound A-BCcomplexes is suggested.In theSCF-CImethod, the SCFmethod is used to optimize the basis sets for intermolecular bend-ing and stretching motions, then the CImethod is used to determine the precise rovibrationalenergy levels and the wavefunctions.The radial basis function is not an analytical form, butis determined numerically from the stretching one dimensional SCFequation by using therenormalized Numerov-Johnson algorithm.The related integrals over the radial basis func-tions can be evaluated conveniently by using the HEGquadrature.In order to test this SCF-CImethod, the calculated results of the rovibrational bound states for Ar-HCl and Ar-N2complexes are presented together with comparison of the results obtained from other theoret-ical approaches- The results show that the SCF-CImethod may provide a comparable level ofaccuracy by using fewer configurations-

Key words: Weakly bound complexes, Intermolecular rovibrational states, SCF-CI method

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