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Title: Full dimensional potential energy surface for the ground state of H{sub 4}{sup +} system based on triatomic-in-molecules formalism

In this work, we present a global potential energy surface for the ground electronic state of the H{sub 4}{sup +} based on ab initio calculations. The final fit is based on triatomics-in-molecules (TRIM) approximation and it includes extra four-body terms for the better description of some discrepancies found on the TRIM model. The TRIM method itself allows a very accurate description of the asymptotic regions. The global fit uses more than 19 000 multireference configuration interaction ab initio points. The global potential energy surface has an overall root mean square error of 0.013 eV for energies up to 2 eV above the global minimum. This work presents an analysis of the stationary points, reactant and product channels, and crossing between the two lowest TRIM adiabatic states. It is as well included a brief description of the two first excited states of the TRIM matrix, concluding that TRIM method is a very good approximation not only for the ground state but also for at least two of the excited states of H{sub 4}{sup +} system.
Authors:
;  [1] ; ;  [2]
  1. Instituto de Física Fundamental, Unidad Asociada UAM-CSIC, CSIC, Serrano 123 and 113 Bis, 28006 Madrid (Spain)
  2. Departamento de Química Física Aplicada, Unidad Asociada UAM-CSIC, Universidad Autónoma de Madrid - Cantoblanco, 28049 Madrid (Spain)
Publication Date:
OSTI Identifier:
22251500
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; ASYMPTOTIC SOLUTIONS; CONFIGURATION INTERACTION; EXCITED STATES; GROUND STATES; POTENTIAL ENERGY; SURFACES