ISSN:
1434-6079
Keywords:
34.20.Gj
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract The accuracy of the asymptotic method in calculating long-range atom-diatom exchange interactions is tested for two sample systems. In both cases high-quality ab initio results are available for comparison. As a first example, the energy splitting between theA′ andA″ surfaces arising from OH(X 2Π)+Ar were expressed analytically in terms of asymptotic parameters of the O and Ar atoms. The agreement with the calculated ab initio quantity is very good for a range of interatomic distances and different angles of approach. Secondly, for the system CN+He, the diabatic off-diagonal matrix elementV ΣA′ between two diabaticA′ potential energy surfaces arising from CN(X 2Σ+)+He and CN(A 2Π)+He is considered. Using the asymptotic approach, this element can be expressed in terms of the three diagonal matrix elements for CN(X andA)+He which are known ab initio. The resulting values ofV ΣA′ are found to be in very good agreement with the directly ab initio calculated coupling matrix element over a wide range of CN-He geometries.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01426411
Permalink
