arXiv subjects

V. Kokoouline

Publications and source records attributed to V. Kokoouline.

14 recordsLinked to original sources

arXiv2024

Theoretical study of dissociative recombination and vibrational excitation of the BF$_2^+$ ion by an electron impact

Cross-sections for dissociative recombination and electron-impact vibrational excitation of the BF$^+_2$ molecular ion are computed using a theoretical approach that combines the normal modes approximation for the vibrational states of the target ion and use of the UK R-matrix code to evaluate electron-ion scattering matrices for fixed geometries of the ion. Thermally-averaged rate coefficients are obtained from the cross-sections for temperatures in the 10-3000 K range.

physics.plasm-ph↗

arXiv2023

Dissociative recombination of N$_2$H$^+$: A revisited study

Dissociative recombination of N$_2$H$^+$ is explored in a two-step theoretical study. In a first step, a diatomic (1D) rough model with frozen NN bond and frozen angles is adopted, in the framework of the multichannel quantum defect theory (MQDT). The importance of the indirect mechanism and of the bending mode is revealed, in spite of the disagreement between our cross section and the experimental one. In a second step, we use our recently elaborated 3D approach based on the normal mode approximation combined with R-matrix theory and MQDT. This approach results in satisfactory agreement with storage-ring measurements, significantly better at very low energy than the former calculations.

astro-ph.IM↗

arXiv2022

Electron-induced excitation, recombination and dissociation of molecular ions initiating the formation of complex organic molecules

We review the study of dissociative recombination and ro-vibrational excitation of diatomic and small polyatomic molecular ions initiating complex organic molecules formation. In particular, we show how Multichannel Quantum Defect Theory (MQDT) and R-matrix methods are used to compute cross sections and rate coefficients for cations in well defined ro-vibrational levels of the ground electronic state, from sub-meV up to few eV collision energies. The most recent MQDT results are compared with either other theoretical data, or with measured data obtained in storage-ring experiments.

physics.chem-ph↗

arXiv2016

Uncertainty Estimates for Theoretical Atomic and Molecular Data

Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We concentrate on model uncertainties due to approximations to the fundamental many-body quantum mechanical equations and we aim to provide guidelines to estimate uncertainties as a routine part of computations of data for structure and scattering.

physics.atom-ph↗

arXiv2011

Formation of H$_3^-$ by radiative association of H$_2$ and H$^-$ in the interstellar medium

We develop the theory of radiative association of an atom and a diatomic molecule within a close-coupling framework. We apply it to the formation of H$_3^-$ after the low energy collision (below 0.5 eV) of H$_2$ with H$^-$. Using recently obtained potential energy and permanent dipole moment surfaces of H$_3^-$, we calculate the lowest rovibrational levels of the H$_3^-$ electronic ground state, and the cross section for the formation of H$_3^-$ by radiative association between H$^-$ and ortho- and para-H$_2$. We discuss the possibility for the H$_3^-$ ion to be formed and observed in the cold and dense interstellar medium in an environment with a high ionization rate. Such an observation would be a probe for the presence of H$^-$ in the interstellar medium.

physics.atom-ph↗

arXiv2011

Photoassociation of a cold atom-molecule pair II: second order perturbation approach

The electrostatic interaction between an excited atom and a diatomic ground state molecule in an arbitrary rovibrational level at large mutual separations is investigated with a general second-order perturbation theory, in the perspective of modeling the photoassociation between cold atoms and molecules. We find that the combination of quadrupole-quadrupole and van der Waals interactions compete with the rotational energy of the dimer, limiting the range of validity of the perturbative approach to distances larger than 100 a.u.. Numerical results are given for the long-range interaction between Cs and Cs$_2$, showing that the photoassociation is probably efficient whatever the Cs$_2$ rotational energy.

quant-ph↗

arXiv2010

Laser control of complete vibrational transfer in Na$_2$ using resonance coalescence

With a specific choice of laser parameters resulting into a so-called exceptional point in the wavelength-intensity plane, it is possible to produce the coalescence of two Floquet resonances describing the photodissociation of the molecule Na$_2$, which is one of the candidates for molecular cooling. Appropriately tuning laser parameters, following a contour around the exceptional point, the resonances exchange their labels. This represents a laser control of the vibrational transfer from one field-free state to another, through an adiabatic transport involving these resonances. The proportion of undissociated molecules at the end of the pulse is checked through Floquet adiabatic theory. A vibrational cooling scenario can be proposed based on a complete vibrational transfer which is predicted, with only 20 percent of molecules undergoing dissociation.

quant-ph↗

arXiv2010

Photoassociation of a cold atom-molecule pair: long-range quadrupole-quadrupole interactions

The general formalism of the multipolar expansion of electrostatic interactions is applied to the calculation the potential energy between an excited atom (without fine structure) and a ground state diatomic molecule at large separations. Both partners exhibit a permanent quadrupole moment, so that their mutual quadrupole-quadrupole long-range interaction is attractive enough to bind trimers. Numerical results are given for an excited Cs(6P) atom and a ground state Cs2 molecule. The prospects for achieving photoassociation of a cold atom/dimer pair is thus discussed and found promising. The formalism can be easily generalized to the long-range interaction between molecules to investigate the formation of cold tetramers.

quant-ph↗

arXiv2010

Potential energy and dipole moment surfaces of H3- molecule

A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The permanent dipole moment surface of the state is also computed for the first time. Nine vibrational levels of H3- and fourteen levels of D3- are obtained, bound by at most ~70 cm^{-1} and ~ 126 cm^{-1} respectively. These results should guide the spectroscopic search of the H3- ion in cold gases (below 100K) of molecular hydrogen in the presence of H3- ions.

physics.atom-ph↗

arXiv2009

Formation of the simplest stable negative molecular ion H3- in interstellar medium

We present the theory of radiative association of atoms and molecules, and we apply it to the (H$_2$-H$^-$) van der Waals complex. We discuss the possibility for the H$_3^-$ ion to be formed in the interstellar medium in an environment with abundant ionized molecular hydrogen H$_2^+$. The observation of H$_3^-$ would also be a probe for the presence of H$^-$ in the interstellar medium. By computing the electronic structure of the H$_3^-$ ion, we determine its dipole moment, bound states, rotational constants, predissociated vibrational resonances and their lifetimes, and suggest a way to detect the ion in the interstellar medium.

physics.atom-ph↗

arXiv2009

Temperature dependence of binary and ternary recombination of H3+ ions with electron

We study binary and the recently discovered process of ternary He-assisted recombination of H3+ ions with electrons in a low temperature afterglow plasma. The experiments are carried out over a broad range of pressures and temperatures of an afterglow plasma in a helium buffer gas. Binary and He-assisted ternary recombination are observed and the corresponding recombination rate coefficients are extracted for temperatures from 77 K to 330 K. We describe the observed ternary recombination as a two-step mechanism: First, a rotationally-excited long-lived neutral molecule H3* is formed in electron-H3+ collisions. Second, the H3* molecule collides with a helium atom that leads to the formation of a very long-lived Rydberg state with high orbital momentum. We present calculations of the lifetimes of H3* and of the ternary recombination rate coefficients for para and ortho-H3+. The calculations show a large difference between the ternary recombination rate coefficients of ortho- and para-H3+ at temperatures below 300 K. The measured binary and ternary rate coefficients are in reasonable agreement with the calculated values.

physics.plasm-ph↗

arXiv2007

Recombination of H3+ Ions in the Afterglow of a He-Ar-H2 Plasma

Recombination of H3+ with electrons was studied in a low temperature plasma in helium. The plasma recombination rate is driven by two body, H3+ + e, and three-body, H3+ + e + He, processes with the rate coefficients 7.5x10^{-8}cm3/s and 2.8x10^{-25}cm6/s correspondingly at 260K. The two-body rate coefficient is in excellent agreement with results from storage ring experiments and theoretical calculations. We suggest that the three-body recombination involves formation of highly excited Rydberg neutral H3 followed by an l- or m- changing collision with He. Plasma electron spectroscopy indicates the presence of H3.

physics.atom-ph↗

arXiv2006

Near threshold rotational excitation of molecular ions by electron-impact

New cross sections for the rotational excitation of H$_3^+$ by electrons are calculated {\it ab initio} at low impact energies. The validity of the adiabatic-nuclei-rotation (ANR) approximation, combined with $R$-matrix wavefunctions, is assessed by comparison with rovibrational quantum defect theory calculations based on the treatment of Kokoouline and Greene ({\it Phys. Rev. A} {\bf 68} 012703 2003). Pure ANR excitation cross sections are shown to be accurate down to threshold, except in the presence of large oscillating Rydberg resonances. These resonances occur for transitions with $ΔJ=1$ and are caused by closed channel effects. A simple analytic formula is derived for averaging the rotational probabilities over such resonances in a 3-channel problem. In accord with the Wigner law for an attractive Coulomb field, rotational excitation cross sections are shown to be large and finite at threshold, with a significant but moderate contribution from closed channels.

physics.atom-ph↗

arXiv2000

Tuning the scattering length on the ground triplet state of Cs_2

We develop two schemes for tuning the scattering length on the ground triplet state of Cs_2. First, an absolute value of the triplet scattering length of ^{133}Cs_2 is determined using the experimental data (Fioretti et al, Eur.Phys.J. 5, 389 (1999)). We demonstrate that the large scattering length can be made small and positive by coupling of the ^3Σ_u^+ (6S + 6S) potential to the ^3Π_g state by strong off-resonant radiation. A weaker laser field coupling the ^3Σ_u^+ (6S + 6S) continuum to the lowest bound level of the excited ^3Σ_g^+ (6S + 6P) also leads to a small positive scattering length. In addition, the scattering length of the ^{135}Cs isotope is found to be positive. The method used solves the Schroedinger equation for two electronic states coupled by an electromagnetic field with approximations employed. The scattering length is determined from calculated continuum wavefunctions of low energy.

quant-ph↗