2024-03-28T18:03:49Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/217842018-09-20T13:37:11Zcom_10261_14181com_10261_4col_10261_14182
00925njm 22002777a 4500
dc
Prosmiti, Rita
author
Cunha, Carlos
author
Buchachenko, Alexei A.
author
Delgado Barrio, Gerardo
author
Villarreal, Pablo
author
2002-12-08
Quantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 are performed using an ab initio (coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations) potential energy surface. Energy positions, lifetimes, and final rotational state distributions are determined for vibrational predissociation from the two lowest linear (n = 0) and T-shaped (n = 1) van der Waals levels of NeBr2 (X, v = 1). Comparison with the experimental assumption as regards the energy transfer to rotation provides information about the type of isomer involved in the experimental vibrational predissociation process, suggesting that it was the linear one.
Journal of Chemical Physics 117(22): 10019 (2002)
0021-9606
http://hdl.handle.net/10261/21784
10.1063/1.1519001
Predissociation
Neon compounds
Potential energy surfaces
Ab initio calculations
Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surface