Potential energy surface of the CO2–N2 van der Waals complex
S Nasri, Y Ajili, NE Jaidane, YN Kalugina… - The Journal of …, 2015 - pubs.aip.org
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO 2–
N 2 van der Waals complex is generated using the explicitly correlated coupled cluster with
single, double, and perturbative triple excitation (CCSD (T)-F12) method in conjunction with
the augmented correlation consistent triple zeta (aug-cc-pVTZ) basis set. This 4D-PES is
mapped along the intermonomer coordinates. An analytic fit of this 4D-PES is performed.
Our extensive computations confirm that the most stable form corresponds to a T-shape …
N 2 van der Waals complex is generated using the explicitly correlated coupled cluster with
single, double, and perturbative triple excitation (CCSD (T)-F12) method in conjunction with
the augmented correlation consistent triple zeta (aug-cc-pVTZ) basis set. This 4D-PES is
mapped along the intermonomer coordinates. An analytic fit of this 4D-PES is performed.
Our extensive computations confirm that the most stable form corresponds to a T-shape …
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