Theoretical study of the CO2-O2 van der Waals complex: potential energy surface and applications

Article Multidisciplinary Sciences

Identification of carbon dioxide in an exoplanet atmosphere

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NATURE (2023)

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Abundance measurements of H2O and carbon-bearing species in the atmosphere of WASP-127b confirm its supersolar metallicity

Jessica J. Spake et al.

Summary: The study measured the transmission spectrum of exoplanet WASP-127b and found rich features of absorption and wavelength-dependent scattering. The abundances of Na, O, and C were found to be supersolar, as well as the volume mixing ratios of CO2. Water was detected with a significance of 13.7 sigma, while Na was detected at a lower abundance compared to previous ground-based detections, and no evidence of Li or K was found.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2021)

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Collisional excitation of interstellar PN by H-2: New interaction potential and scattering calculations

Benjamin Desrousseaux et al.

Summary: The rotational excitation of interstellar PN molecules induced by collisions with H-2 was investigated using a new ab initio four-dimensional potential energy surface (PES) for the PN-H-2 van der Waals system. The complex was found to have a linear equilibrium structure with specific separations and well-depths, and the integral cross sections for rotational excitation were strongly dependent on the rotational level of the H-2 molecule. These new collisional data are important for estimating PN abundance in the interstellar medium based on observational spectra.

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Fully quantum calculations of O2-N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

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Theoretical study of the HCS+-H2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

Ernesto Quintas-Sanchez et al.

Summary: An accurate ground-state intermolecular potential energy surface was calculated for the HCS+-H-2 complex using ab initio methods. The surface was used to compute rovibrational energies, rotational constants, and close-coupling quantum scattering calculations at low collision energies. The study also discussed trends and propensities of rotational inelastic state-to-state cross sections of HCS+ by collision with para- and ortho-H-2.

MOLECULAR PHYSICS (2021)

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Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

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JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Electron Attachment to the (O2•••CO2) van der Waals Complex Results in a Monomeric Anion (O2-CO2)-, a Possible Form of CO4-

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Summary: Electron attachment to the van der Waals complex transforms the weak intermolecular bond into a significant pseudochemical bond, resulting in the formation of a monomeric molecular anion possibly identified as a form of CO4-. The vertical detachment energy of CO4- is large, while the electron affinity of its component species is much smaller, as confirmed by theoretical calculations.

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Inelastic rate coefficients for collisions of C4H- with H2

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MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2021)

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Quantum tunneling dynamical behaviour on weakly bound complexes: the case of a CO2-N2 dimer (vol 21, pg 3550, 2019)

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Quantum tunneling dynamical behaviour on weakly bound complexes: the case of a CO2-N2 dimer

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Collisional Excitation of CF+ by H2: Potential Energy Surface and Rotational Cross Sections

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Explicitly correlated potential energy surface of the CO2-CO van der Waals dimer and applications

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Infrared spectrum and intermolecular potential energy surface of the CO-O2 dimer

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Ab initio study of the CO-N-2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

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Advances in spectroscopy and dynamics of small and medium sized molecules and clusters

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The CO2-O2 van der Waals complex

Friedrich Grein

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Automated construction of potential energy surfaces

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The first potential energy surfaces for the C6H--H2 and C6H--He collisional systems and their corresponding inelastic cross sections

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The structure of the O2-N2O complex

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Communication: Spectroscopic observation of the O-bonded T-shaped isomer of the CO-CO2 dimer and two of its intermolecular frequencies

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Explicit correlation treatment of the potential energy surface of CO2 dimer

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Computational study of the rovibrational spectrum of CO2- CS2

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Theoretical study of the CO2-O2 van der Waals complex: potential energy surface and applications

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