Theoretical Study on the Coupling Mode of BrO-H2O and HOBr-H2O Complexes

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2005,（5）
• 页码范围: 483-490
• 页数: 8页
• 语种: 英文

摘要

The structural properties of two BrO-H2O (1 and 2) and three HOBr-H2O complexes (3, 4 and 5) have been investigated using four methods at the 6-311 + +G(d,p) basis set level. In the two BrO-H2O complexes, the complex 2 with 2A' state, in which the interaction exists between Br atom of BrO and O atom of water, has a binding energies of about 11.37-13.92 J/mol and it is global minimum. As to HOBr-H2O complexes, the binding energies of 3 and 4are about 16.30-21.32 J/mol and the stability order of the three HOBr-H2O complexes is: complex 3≈complex 4＞complex 5.