Spectroscopy and scattering studies using interpolated ab initio potentials
E Quintas-Sánchez, R Dawes - Annual Review of Physical …, 2021 - annualreviews.org
The Born–Oppenheimer potential energy surface (PES) has come a long way since its
introduction in the 1920s, both conceptually and in predictive power for practical …
introduction in the 1920s, both conceptually and in predictive power for practical …
Benchmark ab initio and dynamical characterization of the stationary points of reactive atom+ alkane and SN 2 potential energy surfaces
We describe a composite ab initio approach to determine the best technically feasible
relative energies of stationary points considering additive contributions of the CCSD …
relative energies of stationary points considering additive contributions of the CCSD …
Учредители: Национальный исследовательский Томский государственный университет
ТВ ГАНДЖА, КА ИСАКОВ, АВ ШАПОВАЛОВ - Известия ВУЗов. Физика, 2022 - elibrary.ru
Наночастицы оксида титана, обладающие термической и химической стабильностью,
широкой запрещенной зоной и низкой токсичностью, являются наиболее …
широкой запрещенной зоной и низкой токсичностью, являются наиболее …
Computational study of the rovibrational spectrum of CO 2–N 2
The CO2–N2 complex is formed from two key components of Earth's atmosphere, and as
such, has received some attention from both experimental and theoretical studies. On the …
such, has received some attention from both experimental and theoretical studies. On the …
Theoretical study of the HCS+–H2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections
An accurate ground-state intermolecular potential energy surface (PES) was calculated for
the HCS+–H 2 complex. The surface was constructed from 3023 ab initio energies …
the HCS+–H 2 complex. The surface was constructed from 3023 ab initio energies …
Rotationally inelastic scattering of O 3–Ar: state-to-state rates with the multiconfigurational time dependent Hartree method
The Chapman cycle, proposed in 1930, describes the various steps in the ongoing formation
and destruction of stratospheric ozone. A key step in the formation process is the …
and destruction of stratospheric ozone. A key step in the formation process is the …
Rotational quenching of an interstellar gas thermometer: CH 3 CN⋯ He collisions
Among all the molecular species found in the interstellar medium, molecules with threefold
symmetry axes play a special role, as their rotational spectroscopy allows them to act as …
symmetry axes play a special role, as their rotational spectroscopy allows them to act as …
Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling
Experimental and theoretical studies were carried out to investigate the ozonolysis of trans-2-
methyl-2-pentenal. The experiments were conducted in atmospheric simulation chambers …
methyl-2-pentenal. The experiments were conducted in atmospheric simulation chambers …
Ab initio study of the O3–N2 complex: Potential energy surface and rovibrational states
YN Kalugina, O Egorov, A van der Avoird - The Journal of Chemical …, 2021 - pubs.aip.org
The formation and destruction of O 3 within the Chapman cycle occurs as a result of inelastic
collisions with a third body. Since N 2 is the most abundant atmospheric molecule, it can be …
collisions with a third body. Since N 2 is the most abundant atmospheric molecule, it can be …
Comparative Analysis of the Interaction Potentials of the Ozone Molecule with Atoms of Noble Gases: O3–Ar and O3–He Complexes
OV Egorov, AK Tretyakov - Russian Physics Journal, 2020 - Springer
The interaction energy of the ozone molecule with atoms of noble gases (Ar and He) is
analyzed. The coupled cluster methods CCSD (T) and CCSD (T)-F12 with orbital basis sets …
analyzed. The coupled cluster methods CCSD (T) and CCSD (T)-F12 with orbital basis sets …