Excited state quantum phase transitions in the bending spectra of molecules
Metadatos
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Elsevier
Materia
Nonrigid molecules Linear molecules Excited state quantum phase transition Bent molecules Bending rovibrational structure Algebraic vibron model
Date
2020-11-18Referencia bibliográfica
Jamil Khalouf-Rivera, Francisco Pérez-Bernal, Miguel Carvajal, Excited state quantum phase transitions in the bending spectra of molecules, Journal of Quantitative Spectroscopy and Radiative Transfer, Volume 261, 2021, 107436, ISSN 0022-4073, [https://doi.org/10.1016/j.jqsrt.2020.107436]
Patrocinador
European Commission 872081; Spanish National Research, Development, and Innovation plan (RDI plan) PID2019-104002GB-C21; Junta de Andalucia; European Commission SOMM17/6105/UGR; Ministerio de Ciencia, Innovacion y Universidades COOPB20364; Centro de Estudios Avanzados en Fisica, Matematicas y Computacion (CEAFMC) of the University of Huelva; European Social Fund (ESF); FEDER/MINECO UNHU-15CE-2848; UHU-1262561Résumé
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model to encompass all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the bending spectrum of four molecules: HNC, H2S, Si2C, and NCNCS. The selected molecular species include linear, bent, and nonrigid equilibrium structures, proving the versatility of the algebraic approach which allows for the consideration of utterly different physical cases within a single Hamiltonian and a general formalism. For each case we compute predicted bending energies and wave functions, that we use to depict the associated quantum monodromy diagram, Birge-Sponer plot, and participation ratio. In nonrigid cases, we also show the bending energy functional obtained using the coherent -or intrinsicstate formalism.