Communication: Ab initio study of O4H+: a tracer molecule in the interstellar medium?
Communication: Ab initio study of O4H+: a tracer molecule in the interstellar medium?
复制标题
通讯：O4H 从头开始研究：星际介质中的示踪分子？
DOI：
10.1063/1.4894068
复制
发表时间：
2014
期刊：
影响因子：
--
通讯作者：
R. Hernández
中科院分区：
文献类型：
--
作者：
George D. Xavier;M. I. Bernal;R. Hernández
用从头算方法计算了质子化氧分子二聚体的结构和能量学。我们发现结构与质子化水二聚体的本征和佐德尔形式有相似之处，尽管质子的对称共享更为普遍。对不同破碎通道的分析表明，电荷转移过程表明，包括基态在内的各种状态都存在锥形交叉。对O4的质子亲和值的精确估计（5.6 eV）明显大于O2 (4.4 eV)，这意味着H3(+) + O4→O4H(+) + H2的反应是28 Kcal/mol的放热反应，而O2的反应几乎是热中性的。这开启了使用O4H（+）作为星际介质中氧的示踪分子的可能性。
The structure and energetics of the protonated molecular oxygen dimer calculated via ab initio methods is reported. We find structures that share analogies with the eigen and zundel forms for the protonated water dimer although the symmetrical sharing of the proton is more prevalent. Analysis of different fragmentation channels show charge transfer processes which indicate the presence of conical intersections for various states including the ground state. An accurate estimate for the proton affinity of O4 leads to a significantly larger value (5.6 eV) than for O2 (4.4 eV), implying that the reaction H3(+) + O4 → O4H(+) + H2 is exothermic by 28 Kcal/mol as opposed to the case of O2 which is nearly thermoneutral. This opens up the possibility of using O4H(+) as a tracer molecule for oxygen in the interstellar medium.
DOI：
10.1088/0004-637x/726/1/50
发表时间：
2010-11
期刊：
The Astrophysical Journal
影响因子：
--
作者：
D. Riechers;F. Walter;C. Carilli;P. Cox;A. Weiss;F. Bertoldi;K. Menten
通讯作者：
D. Riechers;F. Walter;C. Carilli;P. Cox;A. Weiss;F. Bertoldi;K. Menten