| Autor: |
Anyang Li, Yongle Li, Hua Guo, Kai-Chung Lau, Yuntao Xu, Bo Xiong, Yih-Chung Chang, Ng, C. Y. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/7/2014, Vol. 140 Issue 1, p1-4, 4p, 1 Diagram, 2 Graphs |
| Abstrakt: |
We have measured the absolute integral cross sections (s's) for H3O+ formed by the reaction of rovibrationally selected H2O+(X²B1; v1 + v2 + v3 + = 000; N+Ka+Kc+ = 000, 111, and 211) ion with H2 at the center-of-mass collision energy (Ecm) range of 0.03-10.00 eV. The s(000), s(111), and s(211) values thus obtained reveal rotational enhancements at low Ecm < 0.50 eV, in agreement with the observation of the previous study of the H2O+(X²B1) + D2 reaction. This Communication presents important progress concerning the high-level ab initio quantum calculation of the potential energy surface for the H2O+(X²B1) + H2 (D2) reactions, which has provided valuable insight into the origin of the rotational enhancement effect. Governed by the charge and dipole-inducedmultipole interactions, the calculation shows that H2 (D2) approaches the H end of H2O+(X²B1) in the long range, whereas chemical force in the short range favors the orientation of H2 (D2) toward the O side of H2O+. The reorientation of H2O+ reactant ion facilitated by rotational excitation thus promotes the H2O+ + H2 (D2) reaction along the minimum energy pathway, rendering the observed rotational enhancement effects. The occurrence of this effect at low Ecm indicates that the long range charge and dipole-induced-multipole interactions of the colliding pair play a significant role in the dynamics of the exothermic H2O+ + H2 (D2) reactions. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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