E. Yurtsever
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View article: Modelling rotational state changes in C3N− and CN− by collision with H in interstellar environments
Modelling rotational state changes in C3N− and CN− by collision with H in interstellar environments Open
The anions CN$^-$ and C$_3$N$^-$, both as $^1 \Sigma _{\rm g}^+$ electronic states, are among the oldest of the (C,N)-bearing linear anions discovered in the dark cloud core, TMC-1, more than 15 yr ago. They are also interesting species to…
View article: Anxiety and Depression-Related Factors in Hospitalized Patients Diagnosed With Coronavirus Disease 2019: A Detailed Cross-Sectional Analysis From a Tertiary Center
Anxiety and Depression-Related Factors in Hospitalized Patients Diagnosed With Coronavirus Disease 2019: A Detailed Cross-Sectional Analysis From a Tertiary Center Open
View article: Quantum dynamics of C<sub>10</sub>H<sup>−</sup> in the interstellar medium: inelastic collisions with He and formation reaction from the HC<sub>10</sub>H/H<sup>−</sup> reactants
Quantum dynamics of C<sub>10</sub>H<sup>−</sup> in the interstellar medium: inelastic collisions with He and formation reaction from the HC<sub>10</sub>H/H<sup>−</sup> reactants Open
C 10 H − is the longest ever observed carbon-chain anion in a molecular cloud. It is here investigated to obtain from quantum treatments its rotational inelastic dynamics with He and its formation reaction from H − /HC 10 H as reagents.
View article: Measurements of the Reaction Rate Coefficients of Atomic Hydrogen with Astrochemical Anions: CN<sup>−</sup> and C<sub>3</sub>N<sup>−</sup>
Measurements of the Reaction Rate Coefficients of Atomic Hydrogen with Astrochemical Anions: CN<sup>−</sup> and C<sub>3</sub>N<sup>−</sup> Open
We present the temperature-dependent reaction rate coefficients of CN − and C 3 N − with atomic hydrogen in the temperature range from 7 to 290 K, measured in a 16-pole radio-frequency ion trap. The rate of C 3 N − with H steadily increase…
View article: Collision rate coefficients for C7N− and C10H− with H2
Collision rate coefficients for C7N− and C10H− with H2 Open
The anions C$_7$N$^-$ and C$_{10}$H$^-$ are the two longest of the linear (C,N)-bearing and (C,H)-bearing chains that have so far been detected in the interstellar medium (ISM). In order to glean information on their collision-induced rota…
View article: Rotationally inelastic rate coefficients for C$_7$N$^{-}$ and C$_{10}$H$^{-}$ anions in collision with H$_2$ at interstellar conditions
Rotationally inelastic rate coefficients for C$_7$N$^{-}$ and C$_{10}$H$^{-}$ anions in collision with H$_2$ at interstellar conditions Open
The anions C$_7$N$^-$ and C$_{10}$H$^-$ are the two longest of the linear (C,N)-bearing and (C,H)-bearing chains which have so far been detected in the Interstellar Medium. In order to glean information on their collision-induced rotationa…
View article: Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals
Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals Open
View article: Computed Rotational Collision Rate Coefficients for Recently DetectedAnionic Cyanopolyynes
Computed Rotational Collision Rate Coefficients for Recently DetectedAnionic Cyanopolyynes Open
We report new results from quantum calculations of energy-transfer processes taking place in interstellar environments and involving two newly observed molecular species: C 5 N − and C 7 N − in collision with He atoms and p–H 2 molecules. …
View article: Computed Rotational Collision Rate Coefficients for Recently Detected Anionic Cyanopolyynes
Computed Rotational Collision Rate Coefficients for Recently Detected Anionic Cyanopolyynes Open
We report new results from quantum calculations of energy-transfer processes taking place in interstellar environments and involving two newly observed molecular species: C$_5$N$^-$ and C$_7$N$^-$ in collision with He atoms and the p-H$_2$…
View article: An improved artificial neural network fit of the ab initio potential energy surface points for HeH+ + H2 and its ensuing rigid rotors quantum dynamics
An improved artificial neural network fit of the ab initio potential energy surface points for HeH+ + H2 and its ensuing rigid rotors quantum dynamics Open
Artificial neural networks (ANN) have been shown for the last several years to be a versatile tool for fitting ab initio potential energy surfaces. We have demonstrated recently how a 60-neuron ANN could successfully fit a four-dimensional…
View article: Correction to “The CH<sup>–</sup> <sup>3</sup>Σ<sup>–</sup> Anion: Inelastic Rate Coefficients from Collisions with He at Interstellar Conditions”
Correction to “The CH<sup>–</sup> <sup>3</sup>Σ<sup>–</sup> Anion: Inelastic Rate Coefficients from Collisions with He at Interstellar Conditions” Open
ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to "The CH– 3Σ– Anion: Inelastic Rate Coefficients from Collisions with He at Interstellar Conditions"Jorge Alonso de la FuenteJo…
View article: Three-Body Collisions Driving the Ion–Molecule Reaction C<sub>2</sub><sup>–</sup> + H<sub>2</sub> at Low Temperatures
Three-Body Collisions Driving the Ion–Molecule Reaction C<sub>2</sub><sup>–</sup> + H<sub>2</sub> at Low Temperatures Open
We report on the three-body reaction rate of C2- with H2 producing C2H- studied in a cryogenic 16-pole radio frequency ion trap. The reaction was measured in the temperature range from…
View article: Rotational state-changes in C5N− by collisions with He and H2
Rotational state-changes in C5N− by collisions with He and H2 Open
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 of this linear ani…
View article: The CH<sup>–</sup><sup>3</sup>Σ<sup>+</sup> Anion: Inelastic Rate Coefficients from Collisions with He at Interstellar Conditions
The CH<sup>–</sup><sup>3</sup>Σ<sup>+</sup> Anion: Inelastic Rate Coefficients from Collisions with He at Interstellar Conditions Open
We present accurate ab initio calculations on several properties of a gas-phase system of interest in the interstellar medium (ISM), where the title molecular anion has been often surmised but not yet confirmed by observations. The …
View article: Collision-induced state-changing rate coefficients for cyanogen backbones NCN <sup>3</sup>Σ<sup>−</sup> and CNN <sup>3</sup>Σ<sup>−</sup> in astrophysical environments
Collision-induced state-changing rate coefficients for cyanogen backbones NCN <sup>3</sup>Σ<sup>−</sup> and CNN <sup>3</sup>Σ<sup>−</sup> in astrophysical environments Open
We report quantum calculations involving the dynamics of rotational energy-transfer processes, by collision with He atoms in, of molecular species which share the presence of the CN backbone considered of importance in interstellar environ…
View article: Classical and quantum orbital correlations in molecular electronic states
Classical and quantum orbital correlations in molecular electronic states Open
The quantum superposition principle has been extensively utilized in the quantum mechanical description of bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of near-e…
View article: Dimerization dynamics of carboxylic acids in helium nanodroplets
Dimerization dynamics of carboxylic acids in helium nanodroplets Open
The dimerization of molecules in helium nanodroplets is known to preferentially yield structures of higher energy than the global energy minimum structure for a number of quite different monomers. Here, we explore dimerization in this envi…
View article: HeH<sup>+</sup> Collisions with H<sub>2</sub>: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
HeH<sup>+</sup> Collisions with H<sub>2</sub>: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures Open
We report for the first time an accurate ab initio potential energy surface for the HeH+-H2 system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point …
View article: Classical and Quantum Orbital Correlations in the Molecular Electronic States
Classical and Quantum Orbital Correlations in the Molecular Electronic States Open
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of ne…
View article: Dynamics of HeHHe<sup>+</sup> Rotational State Changes Induced by Collision with He: A Possible New Path in Early Universe Chemistry
Dynamics of HeHHe<sup>+</sup> Rotational State Changes Induced by Collision with He: A Possible New Path in Early Universe Chemistry Open
Ab initio calculations are employed to generate the rigid rotor (RR) potential energy surface (PES) describing the interaction of the linear molecular cation HeHHe+, at its equilibrium geometry, with the neutral He atom. The res…
View article: The structure of 1,3-butadiene clusters
The structure of 1,3-butadiene clusters Open
Molecular clusters of 1,3-butadiene were theoretically investigated using a variety of approaches, encompassing classical force fields and different quantum chemical (QC) methods, as well as density-functional based tight-binding (DFTB) in…
View article: Rovibrational quenching of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msup><mml:mrow><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow><mml:mo>−</mml:mo></mml:msup></mml:math> anions in collisions with He, Ne, and Ar atoms
Rovibrational quenching of anions in collisions with He, Ne, and Ar atoms Open
The molecular anion C2- is currently of interest as a candidate for laser cooling due to its electronic structure and favorable branching ratios to the ground electronic and vibrational states. Helium has been proposed as a buffer gas to c…
View article: Thermalisation of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"> <mml:msubsup> <mml:mi mathvariant="normal">C</mml:mi> <mml:mn>2</mml:mn> <mml:mo>−</mml:mo> </mml:msubsup> </mml:math> with noble gases in cold ion traps
Thermalisation of with noble gases in cold ion traps Open
The potential energy surfaces for C2- (2Σg+ ) interacting with He, Ne and Ar are calculated using ab initio quantum chemistry methods. The PES are used to carry out coupled-channel quantum scattering calculations for the three systems to o…
View article: Collision-driven state-changing efficiency of different buffer gases in cold traps: He(<sup>1</sup>S), Ar(<sup>1</sup>S) and p-H<sub>2</sub>(<sup>1</sup>Σ) on trapped CN<sup>−</sup>(<sup>1</sup>Σ)
Collision-driven state-changing efficiency of different buffer gases in cold traps: He(<sup>1</sup>S), Ar(<sup>1</sup>S) and p-H<sub>2</sub>(<sup>1</sup>Σ) on trapped CN<sup>−</sup>(<sup>1</sup>Σ) Open
Views of quantum potentials for CN− with He and Ar. Dynamics of the anion's rotational state-changes models cooling kinetics for either buffer gases in cold traps.
View article: On the Formation of Interstellar CH<sup>–</sup> Anions: Exploring Mechanism and Rates for CH<sub>2</sub> Reacting with H<sup>–</sup>
On the Formation of Interstellar CH<sup>–</sup> Anions: Exploring Mechanism and Rates for CH<sub>2</sub> Reacting with H<sup>–</sup> Open
We present accurate ab initio calculations on the structural properties of a gas-phase reaction of possible interest for Saturn's outer atmosphere chemistry, in which the CH2 molecule has been detected. In the present study, tha…
View article: Rotational-state-changing collisions between <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msubsup><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:msubsup></mml:math> and Rb at low energies
Rotational-state-changing collisions between and Rb at low energies Open
We present a theoretical study of rotationally elastic and inelastic collisions between molecular nitrogen ions and Rb atoms in the sub-Kelvin temperature regime prevalent in ion-atom hybrid trapping experiments. The cross sections for rot…
View article: Solvation of coronene oligomers by <i>para</i>-H<sub>2</sub> molecules: the effects of size and shape
Solvation of coronene oligomers by <i>para</i>-H<sub>2</sub> molecules: the effects of size and shape Open
The number of hydrogen molecules needed to fill the solvation shell of coronene oligomers provides information about their structure.
View article: Rotationally inelastic processes of C2− ( 2Σg+ ) colliding with He (<sup>1</sup> S) at low temperatures: ab initio interaction potential, state changing rates and kinetic modelling
Rotationally inelastic processes of C2− ( 2Σg+ ) colliding with He (<sup>1</sup> S) at low temperatures: ab initio interaction potential, state changing rates and kinetic modelling Open
We discuss in detail the quantum rotationally inelastic dynamics of an important anion often discussed as a possible constituent of the interstellar medium (ISM) and in different environments of circumstellar envelopes: the molecul…
View article: Modeling Ionic Reactions at Interstellar Temperatures: The Case of NH<sub>2</sub><sup>–</sup> + H<sub>2</sub> ⇔ NH<sub>3</sub> + H<sup>–</sup>
Modeling Ionic Reactions at Interstellar Temperatures: The Case of NH<sub>2</sub><sup>–</sup> + H<sub>2</sub> ⇔ NH<sub>3</sub> + H<sup>–</sup> Open
Structural features and enthalpy details are presented for the title reactions, both for the exothermic (forward) path to NH3 formation and for the endothermic (reverse) reaction to NH2- formation. Both pat…
View article: N<sub>2</sub><sup>+</sup>(<sup>2</sup>Σ<sub>g</sub>) and Rb(<sup>2</sup>S) in a hybrid trap: modeling ion losses from radiative association paths
N<sub>2</sub><sup>+</sup>(<sup>2</sup>Σ<sub>g</sub>) and Rb(<sup>2</sup>S) in a hybrid trap: modeling ion losses from radiative association paths Open
N2+ + Rb → (N2Rb)+(v) + ħω radiative association: partial vibronic cross-sections corresponding to the R8 transition as a function of the emitted photon energies and wavelengths in the…