Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (3): 336-344. Previous Articles     Next Articles

Original Articles

H_2O与NO,CN,OH自由基及负离子相互作用的CP研究

郑文旭;蒲雪梅;王伟周;田安民   

  1. 四川大学化学学院
  • 发布日期:2003-03-15

Study of Intermolecular Interaction between H2O and NO, CN, OH Radicals and Anions

Zheng Wenxu;Pu Xuemei;Wang Weizhou;Tian Anmin   

  1. Department of Chemistry,Sichuan University
  • Published:2003-03-15

Geometry optimizations are carried out for the CN-H_2O, CN -H_2O, N0-H_20, NO -H_20, H0-H_20, and OH~-H_2O intermolecular complexes on both the uncorrected and CP-corrected potential energy hypersurfaces. Because of the correction of the BSSE during the gradient optimization, CP-corrected gradient optimization is more prior than normal optimization in structure research. But there is no significant difference between CP-corrected gradient optimization and normal optimization at interaction energies and BSSE. The diffusive basis functions are necessary for all the present systems. 6-311 ++ g** basis set is efficient to these systems for its good results with low time consumption. These radicals and anions all can form hydrogen bonding with H_2O. In the order of OH ~- , CN ~- , NO ~ -, OH, CN, NO, the interaction force changes from strong to weak. The same results can be obtained by analysis of interaction energy △E, the electron densityρof critical points, and the stabilization interaction energies E(2) .

Key words: INTERACTIONS, HYDROXY GROUP, NITRO-OXY RADICAL, CYANO GROUP, POTENTIAL ENERGY SURFACES

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