ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The performance of the fourth-order many-body perturbation theory (MBPT) and different coupled cluster (CC) methods in calculations of the potential energy and electric property functions has been investigated for the X 1Σ+ state of the BH molecule. In spite of the single reference approximation most of these methods are capable of correctly predicting the shape of the energy and property functions. Both the qualitative features of these functions and their numerical values are considerably improved on passing from the MBPT to the CC models. The stability with respect to the near degeneracy of the reference state has been found to increase in the same way. Excellent results are obtained from the CC calculations for the potential energy and electric properties of the BH molecule in the vicinity of the equilibrium bond distance.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456208
