原子与分子物理学报2006，Vol.23Issue(2)：293-299,7.
水二聚体分子间相互作用势
Intermolecular interaction potentials of water dimer
摘要
Abstract
The equilibrium structure and intermolecular interaction potentials of water dimer have been calculated using supermolecular many-body perturbation theory at the second-order to fourth-order levels. The augmented correlation-consistent basis set aug-cc-pVTZ and the effective midbond functions {3s3p2d1f1g} are employed. Basis set superposition error is corrected by applying the counterpoise procedure. At the MP2 level with aug-cc-pVTZ basis set, the values of RO-O and α slightly increase 0.002 nm and 0.19°, respectively, while the magnitude of θ drops 0.013° on the CP-optimization geometry compared with the normal optimization geometry. The MP2 calculations with augmented correlation-consistent basis set combining with effective midbond functions predict the values of Ro-o, and ΔECP, for 0.293 nm and -4.86 kcal/mol respectively, which are in better agreement with experiment. The discrete grid of calculated intermolecular interaction energies is fitted to exp-4.2 potential function. The agreement between the fitting and the ab initio results is excellent.关键词
分子间相互作用势/多体微扰理论/水二聚物Key words
Intermolecular interaction potential/many-body perturbation theory/water dimer分类
数理科学引用本文复制引用
陆裕平,程艳,朱俊..水二聚体分子间相互作用势[J].原子与分子物理学报,2006,23(2):293-299,7.基金项目
国家自然科学基金(10576020) （10576020）
教育部留学回国人员科研启动基金(2004176-6-4). （2004176-6-4）
