Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH2 and GeH3) reactions: theory/experimental comparison

• Published in: Theoretical chemistry accounts Vol. 139; no. 3
• Main Authors: Espinosa-Garcia, J., García-Chamorro, M., Corchado, Jose C.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.03.2020; Springer Nature B.V
• Subjects: Atomic/Molecular Structure and Spectra; Bending; Chemistry; Chemistry and Materials Science; Excitation; Inorganic Chemistry; Mathematical analysis; Organic Chemistry; Physical Chemistry; Potential energy; Quantum mechanics; Rate constants; Reaction kinetics; Regular Article; Theoretical and Computational Chemistry; Potential energy surfaces; Capacity of theoretical tools to simulate experiments; Water bending excitation mechanisms; Theory/experiment comparison

Davis’ group and Setser’s group using different experimental techniques measured water vibrational distribution for OH/OD + XH → H 2 O/HOD + X hydrogen abstraction reactions (X ≡ D, Br, NH 2 , GeH 3 ). Theoretically, this issue has been studied by several groups: different potential energy surfaces...