Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH

  1. Javier Hernández-Rodríguez 12
  2. Cristina Sanz Sanz 1
  3. Pedro Alberto Enriquez 3
  4. Miguel Gonzalez 4
  5. Miguel Paniagua 1
  1. 1 Universidad Autónoma de Madrid
    info

    Universidad Autónoma de Madrid

    Madrid, España

    ROR https://ror.org/01cby8j38

  2. 2 Universidad de Salamanca
    info

    Universidad de Salamanca

    Salamanca, España

    ROR https://ror.org/02f40zc51

  3. 3 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  4. 4 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

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Revista:
Physical Chemistry Chemical Physics

ISSN: 1463-9084

Any de publicació: 2023

Tipus: Article

DOI: 10.1039/D3CP02959J GOOGLE SCHOLAR lock_openAccés obert editor

Altres publicacions en: Physical Chemistry Chemical Physics

Repositori institucional: lock_openAccés obert Editor

Resum

A new set of six accurate ab initio potential energy surfaces (PESs) is presentedfor the first three singlet and triplet states of LiH2+ (1,21A', 11A'', 1,23A', 13A'' states,where four of them are investigated for the first time), which have allowed new detailedstudies gaining a global view on this interesting system. These states are relevant for thestudy of the most important reactions of the lithium chemistry in the early universe.More than 45000 energy points were calculated using the multi-reference configurationinteraction level of theory using explicitly correlated methods (ic-MRCI-F12), and theresults obtained for each individual electronic state were fitted to an analytical function.Using quasiclassical trajectories and considering the initial diatomic fragment in theground rovibrational state, we have determined the integral cross sections for the H +LiH+(X2+, C2) and H+ + LiH(X1+, B1) reactions. In these calculations all availablereaction channels were considered: the chemically most important H or H+transfer/abstraction as well as atom exchange and collision induced dissociation for upto 1.0 eV of collision energy