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Solvent-free synthesis of (poly)thiacalix[n]arenes: The evaluation of possible mechanism based on semi-preparative HPLC separation and mass-spectrometric investigation of the reaction products
(Arkat, 2017)
The interaction between p-tert-butylphenol and elemental sulfur (S8) in alkaline condition in absence of solvent at 150-170 ?C have been studied. (Poly)thiacalix[n]arenes with the phenol units connected by bi- and trisulfide ...
Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin
(Taylor and Francis Ltd., 2015)
The O-HsssN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the M?ller-Plesset second-order perturbation theory (MP2) and the 6-31g??basis set. ...
Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients
(American Institute of Physics Inc., 2021-02-04)
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH+ interacting with He atoms. We further use them to investigate ...
Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics
(American Institute of Physics Inc., 2021-10-15)
By extending an earlier study [Gianturco et al., J. Chem. Phys. 154, 054311 (2021)] on the purely rotational excitation of HeH+ by He atoms, we report in this paper integral cross sections and rate coefficients for ...
HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)
We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ...
Rotational state-changes in C5N? by collisions with He and H2
(Oxford University Press, 2023-04-28)
The anion C5N? is one of the largest linear (C, N)-bearing chains detected in the interstellar medium. Here we present and discuss the general features of new ab initio potential energy surfaces describing the interaction ...