화학공학소재연구정보센터
Chemical Physics Letters, Vol.510, No.1-3, 48-52, 2011
Ab initio potential energy surface and bound states of the Ar-BH complex
A new potential energy surface for Ar-BH complex is calculated by CCSD(T) method. Mixed basis sets, aug-cc-pVQZ for the H, B and Ar atom with an additional (3s3p2d2f1g) set of midbond functions are used. There are two minima on the potential. The global minimum with energy -178.51 cm(-1) is found for a skew T-shaped geometry with R = 6.40a(0) and theta = 75.5 degrees. The shallower minimum is located at R = 8.15a(0) and theta = 180 degrees with well depth -75.98 cm(-1). Based on the potential, the bound state energies are calculated for the Ar-BH complex and the predicted spectroscopic constants are also present. (C) 2011 Elsevier B. V. All rights reserved.