四川大学学报（自然科学版）2012，Vol.49Issue(5)：1067-1072,6.DOI:10.3969/j.issn.0490-6756.2012.05.023
硼氢化物(BHn)(n=1～5)稳定性与红外光谱
The stability and infrared spectrum of boron hydride (BHn)(n=1～5)
摘要
Abstract
The possible geometrical structure of boron hydride (BH,)(n=l~5) have been optimized computation, based on density functional theory B3P86 method and at the Dunning related consistent base group cc-PVTZ level. The configuration geometric parameter, electronic structure, vibrational frequency and spectrum of the most stable structure was obtained, and given total energy (Eτ), binding energy (EBT) > average binding energy (Eω) , ionization potential (E1P) , energy crack (Eg) , Fermi level (EF) and so on. . The result indicated that the ground state of boron hydride are 1 heavy condition when n is odd number the electronic state and they are 2 heavy condition when n is even number, respectively. In all boron hydride, there being hydrogen terminal or bridge linkage. The ultimate analysis of the infrared spectrum, the average binding energy, the ionization potential, the energy gap and Fermi level and so on characteristic. It is shown that BH3 is the most stable, molecule in (BH,)(n=1~5) for its energy gap and ionization potential are maximal values, the H -B bridge bond key long is longer than the terminal linkage, the infrared intensity of strongest peak is maximal value.关键词
密度泛函理论/硼氢化物/稳定性/红外光谱Key words
density functional theory/ boron hydride/ stability/ infrared spectrum分类
数理科学引用本文复制引用
喻凌,伍冬兰,曾学锋..硼氢化物(BHn)(n=1～5)稳定性与红外光谱[J].四川大学学报（自然科学版）,2012,49(5):1067-1072,6.基金项目
国家自然科学基金(10965002) （10965002）
江西省自然科学基金(2010GQW0031) （2010GQW0031）
