Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.12202/6444
Title: | Calculation of transition state energies in the hcn–hnc isomerization with an algebraic model. |
Authors: | Khalouf-Rivera, Jamil Carvajal, Miguel Pérez-Bernal, Francisco Santos, Lea F. 0000-0001-9400-2709 |
Keywords: | Transition states Hamiltonians Isomerization Energy Spectroscopy |
Issue Date: | 9-Oct-2019 |
Publisher: | American Chemical Society |
Citation: | Santos, Lea F., Jamil Khalouf-Rivera, Miguel Carvajal, Francisco Pérez-Bernal. (2019). Calculation of transition state energies in the hcn–hnc isomerization with an algebraic model. The Journal of Physical Chemistry A 123(44): 9544-9551. |
Series/Report no.: | The Journal of Physical Chemistry A;123(44) |
Abstract: | Recent works have shown that the spectroscopic access to highly excited states provides enough information to characterize transition states in isomerization reactions. Here, we show that information about the transition state of the bond-breaking HCN–HNC isomerization reaction can also be achieved with the two-dimensional limit of the algebraic vibron model. We describe the system’s bending vibration with the algebraic Hamiltonian and use its classical limit to characterize the transition state. Using either the coherent state formalism or a recently proposed approach by Baraban [ Science 2015, 350, 1338–1342], we obtain an accurate description of the isomerization transition state. In addition, we show that the energy-level dynamics and the transition state wave function structure indicate that the spectrum in the vicinity of the isomerization saddle point can be understood in terms of the formalism for excited-state quantum phase transitions. |
Description: | Research article/ peer-reviewed. Open Access. |
URI: | https://doi.org/10.1021/acs.jpca.9b07338 https://hdl.handle.net/20.500.12202/6444 |
ISSN: | Print: 1089-5639 Electronic: 1520-5215 |
Appears in Collections: | Stern College for Women -- Faculty Publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Santos Calculation 2019 acs.jpca.9b07338.pdf | 368.33 kB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License