title: Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O(+) + H2 (D2) reactions in the collision energy range of 0.04-10.00 eV.
abstract: To understand the dynamics of H3O(+) formation, we report a combined experimental-theoretical study of the rovibrationally state-selected ion-molecule reactions H2O(+)(X(2)B1; v1(+)v2(+)v3(+); NKa(+)Kc(+)(+)) + H2 (D2) → H3O(+) (H2DO(+)) + H (D), where (v1(+)v2(+)v3(+)) = (000), (020), and (100) and NKa(+)Kc(+)(+) = 000, 111, and 211. Both quantum dynamics and quasi-classical trajectory calculations were carried out on an accurate full-dimensional ab initio global potential energy surface, which involves nine degrees of freedom. The theoretical results are in good agreement with experimental measurements of the initial state specific integral cross-sections for the formation of H3O(+) (H2DO(+)) and thus provide valuable insights into the surprising rotational enhancement and vibrational inhibition effects in these prototypical ion-molecule reactions that play a key role in the interstellar generation of OH and H2O species.
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu.
authors: Hongwei
authors: H
authors: Song
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu.
authors: Anyang
authors: A
authors: Li
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu.
authors: Hua
authors: H
authors: Guo
authors: Department of Chemistry, University of California, Davis, CA 95616, USA. cyng@ucdavis.edu.
authors: Yuntao
authors: Y
authors: Xu
authors: Department of Chemistry, University of California, Davis, CA 95616, USA. cyng@ucdavis.edu.
authors: Bo
authors: B
authors: Xiong
authors: Department of Chemistry, University of California, Davis, CA 95616, USA. cyng@ucdavis.edu.
authors: Yih-Chung
authors: YC
authors: Chang
authors: Department of Chemistry, University of California, Davis, CA 95616, USA. cyng@ucdavis.edu.
authors: C Y
authors: CY
authors: Ng