التفاصيل البيبلوغرافية
| العنوان: |
Time evolution of natural orbitals in ab initio molecular dynamics. |
| المؤلفون: |
Rivero Santamaría, Alejandro1 (AUTHOR) alejandro.rivero@univ-lille.fr, Piris, Mario2 (AUTHOR) mario.piris@ehu.eus |
| المصدر: |
Journal of Chemical Physics. 2/21/2024, Vol. 160 Issue 7, p1-7. 7p. |
| مصطلحات موضوعية: |
*NATURAL orbitals, *MOLECULAR dynamics, *BORN-Oppenheimer approximation, *DENSITY matrices, *COLLISION broadening |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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