POx和HPOx（x= 2，3）物种的Binding Energies的计算估计
Computational Estimation of the Binding Energies of POx and HPOx (x=2,3) Species
摘要：
在恒星和行星形成期间，气体和固体之间的分子分布决定了气体和颗粒表面化学的轨迹，以及元素向新生行星的输送。这种分布主要由不同分子与水冰表面的结合能决定。计算了10种与天体化学有关的含磷物种在水面上的结合能，并对20种已知结合能的物种进行了验证。我们使用DFT计算（M06-2X/aug-cc-pVDZ）来计算分子和水分子簇（1-3 H $_2$ O分子）的能量，并由此通过比较复合物和单独的分子和簇的能量来确定结合能。我们还探讨了这些估计是否可以通过首先使用实验测量的结合能校准我们的计算方法来改进。使用的20个参考分子，我们发现，2 H $_2$ O簇的大小产生最好的结合能估计和校准的数据的应用程序可能会改善某些类别的分子，包括更多的难熔物种的结果。基于这些计算，我们发现，小的含磷分子，如PH $_3$，PN，PO，HPO，PO $_2$和POOH是相对挥发性的，应该解吸之前或伴随着水冰，而H $_2$ PO，HPO $_2$，PO $_3$，PO $_2$ OH可以强烈地结合到任何羟基化的表面，并可能会留在星际颗粒表面后，水冰的解吸。颗粒上P载体的耗尽构成了行星和星子中磷分子包合的途径。
英文摘要：
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is primarily set by the binding energies of different molecules to water ice surfaces. We computationally estimated the binding energies of ten astrochemically relevant P-bearing species on water surface, we also validate our method for 20 species with known binding energies. We used DFT calculations (M06-2X/aug-cc-pVDZ) to calculate the energetics of molecules and water-molecule clusters (1-3 H$_2$O molecules) and from this determined the binding energy by comparing the complex and the separate molecule and cluster energies. We also explore whether these estimates can be improved by first calibrating our computational method using experimentally measured binding energies. Using the 20 reference molecules we find that the 2H$_2$O cluster size yields the best binding energy estimates and that the application of a calibration to the data may improve the results for some classes of molecules, including more refractory species. Based on these calculations we find that, small P-bearing molecules such as PH$_3$, PN, PO, HPO, PO$_2$ and POOH are relatively volatile and should desorb prior or concomitantly with water ice, while H$_2$PO, HPO$_2$, PO$_3$, PO$_2$OH can strongly bind to any hydroxylated surface, and will likely remain on the interstellar grains surface past the desorbtion of water ice. The depletion of P-carriers on grains constitute a pathway for the inclusion of Phosphorous molecules in planets and planetesimals.
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