Accurate Kr-CO interaction potential energy surface with vibrational coordinate dependence

作者：Wang Zhongquan; Gong Mingyan; Zhang Yu; Feng Eryin^*; Cui Zhifeng

来源：Chemical Physics Letters, 2008, 454(1-3): 7-11.

DOI：10.1016/j.cplett.2008.01.059

The first three-dimensional interaction potential energy surface of the Kr-CO complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations [CCSD( T)]. Mixed basis sets, aug-cc-pVQZ for the C and O atom and aug-cc-pVQZ-PP for the Kr atom, with an additional (3s3p2d2f1g) set of midbond functions are used. We first fit the calculated single point energies to an analytic two-dimensional potential model at each of five fixed (r infinity) values. The five model potentials are then used to construct the three-dimensional potential energy surface by interpolating along (r -r(c)) using a fourth-order polynomial. Adopting the vibrationally averaged potential, we calculate the bound states. Compared with the previous work, the present work gives more accurate results along with the experimental data.

• 出版日期2008-3-10
• 单位安徽师范大学