Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H2 → MgH+ + H reaction

The global diabatic potential energy surfaces (PESs) of the MgH 2 + system, which can be used to study the dynamics of the Mg + (3p 2 P) + H 2 (X 1 Σ + g ) → MgH + (X 1 Σ + ) + H( 2 S) reaction, are structured for the first time. The diabatic PESs are correlated with the ground state 1 2 A′ and the...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018, Vol.2 (9), p.6638-6647
Hauptverfasser:	Yuan, Jiuchuang, He, Di, Wang, Shufen, Chen, Maodu, Han, Keli
Format:	Artikel
Sprache:	eng
Schlagworte:	Configuration interaction Cross-sections Dipole moments Mathematical analysis Neural networks Population inversion Potential energy Vibrational states
Online-Zugang:	Volltext
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