Ab initio potential energy surface and bound states of the Ar-BH complex

作者：Wang, Zhongquan^*; Zheng, Qinghua; Feng, Eryin

来源：Chemical Physics Letters, 2011, 510(1-3): 48-52.

DOI：10.1016/j.cplett.2011.05.024

• FLUORESCENCE EXCITATION SPECTROSCOPY
• DER-WAALS COMPLEX
• (1)SIGMA(+),A (1)PI)
• CARBON-DIOXIDE
• VAN
• CO
• SPECTRUM

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.

• 出版日期2011-6-24
• 单位淮南师范学院; 安徽师范大学