Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 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 structure where the nitrogen molecule points towards the carbon atom of CO2. In addition, we located a second isomer and two transition states in the ground state PES of CO2–N2. All of them lay below the CO2 + N2 diss...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
International audienceWe present an extensive study of the four-dimensional potential energy surface...
The formation and destruction of O3 within the Chapman cycle occurs as a result of inelastic collisi...
Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–...
Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–...
A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon diox- i...
The CO2-N2 complex is formed from two key components of Earth\u27s atmosphere, and as such, has rece...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Wa...
International audienceWe present an extensive study of the four-dimensional potential energy surface...
The formation and destruction of O3 within the Chapman cycle occurs as a result of inelastic collisi...
Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–...
Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2–...
A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon diox- i...
The CO2-N2 complex is formed from two key components of Earth\u27s atmosphere, and as such, has rece...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...
International audienceAn ab initio potential energy surface determined at the CCSD(T) level of theor...