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Article Dans Une Revue Journal of Chemical Physics Année : 2024

Time evolution of natural orbitals in ab initio molecular dynamics

Résumé

This work combines for the first time ab initio molecular dynamics (AIMD) within the Born–Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is its ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N(4S) + H2(1Σ) → NH(3Σ) + H(2S) is taken as a validation test. Collision energy influences on integral cross sections for different initial rovibrational states of H2 and rotational-state distributions of the NH product are discussed, showing a good agreement with previous high-quality theoretical results.
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hal-04491144 , version 1 (08-03-2024)

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Alejandro Rivero Santamaría, Mario Piris. Time evolution of natural orbitals in ab initio molecular dynamics. Journal of Chemical Physics, 2024, 160 (7), ⟨10.1063/5.0188491⟩. ⟨hal-04491144⟩
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