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BH2和AlH2分子的结构及其解析势能函数
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]洛阳师范学院物理与电子科学系,洛阳471022, [2]河南师范大学物理与信息工程学院,新乡453007
  • 相关基金：国家自然科学基金（批准号：10574039）资助的课题.
作者： 孙金锋[1,2], 王杰敏[1,2], 施德恒[2], 张计才[2]
关键词： BH2, AlH2, Murrell—Sorbie函数, 多体项展式理论, 解析势能函数, BH2 , AlH2 , Murrell-Sorbie function, many-body expansion theory, potential energy function
中文摘要：

运用二次组态相关（QCISD）方法，分别选用6—311＋＋G（3df，3pd）和D95（3dr，3pd）基组，对BH2和A1H2分子的结构进行了优化计算，得到BH2分子的稳态结构为C2v构型，电子态为2^A1、平衡核间距RBH=0．1187nm、键角∠HBH=128．791°、离解能De=3．65eV、基态振动频率v1（α1）=1020．103cm^-1，v2（α1）=2598．144cm^-1，v3（b2）=2759．304cm^-1．AlH2分子的稳态结构也为C2v构型，电子态为2^A1、平衡核间距RAlH=0．1592nm、键角∠HAlH=118．095°、离解能De=2．27eV、基态振动频率v1（α1）=780．81cm^-1，v2（α1）=1880．81cm^-1，v3（b2）=1910．46cm^-1．采用多体项展式理论推导了基态BH2和AlH2分子的解析势能函数，其等值势能图准确再现了BH2和AlH2分子的结构特征及其势阱深度与位置．分析讨论势能面的静态特征时得到BH＋H→BH2反应中存在鞍点，活化能为150．204kJ／mol；AlH＋H→AlH2反应中也存在鞍点，活化能为54．8064kJ／mol．

英文摘要：

Quadratic configuration interaction （QCISD） method has been used to optimize the possible ground-state structures of BH2 and AlH2 molecules. The results show that the ground state of BH2 molecule has C2, symmetry and is in the 2A1 state. The parameters of structure and the harmonic frequencies are RBH = 0.1187nm, ∠HBH = 128.7914°, De = 3.65eV, v1 （ α1 ） = 1020. 103 cm ^-1 , 92 （ α1 ） = 2598. 144cm ^-1 and v3 （ b2 ） = 2759.304cm ^-1 , respectively. The results also show that the ground state of AlH2 molecule has C2v symmetry and is in the 2A1 state. The parameters of structure and the harmonic frequencies are of RMH = 0. 1592nm, ∠HAlH = 118.095°, De = 2.27eV, v1（ α1 ） = 780.81cm^-1 , v2 （ α1 ） = 1880.81cm^-1 and v3 （ b2 ） = 1910.46cm^-1 , respectively. The potential energy functions of BH2 and AlH2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of BH ＋ H and AlH ＋ H based on the potential energy functions is discussed briefly.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876