Dissociative recombination and vibrational excitation of BF<sup>+</sup>in low energy electron collisions

Mezei, J. Zs.; Colboc, F.; Pop, Nicolina; Ilie, Simona; Chakrabarti, Kalyan; Niyonzima, S.; Lepers, Maxence; Bultel, Arnaud; Dulieu, Olivier; Motapon, Ousmanou; Tennyson, Jonathan; Hassouni, K; Schneider, I. F.

doi:10.1088/0963-0252/25/5/055022

Cited by 14 publications

(14 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The MQDT approach 22,[34][35][36] has been shown to be a powerful method for the evaluation of the cross sections of the DR and competitive processes like ro-vibrational and dissociative excitations. It was applied with great success to several diatomic systems like H + 2 and its isotopologues, 37-43 O + 2 , 44,45 NO + , 46-50 CO + , 51 N + 2 , 52 BF + , 53 and triatomics like H + 3 . [54][55][56]…”

Section: The Mqdt-type Approach To Drmentioning

confidence: 99%

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

Kashinski

Talbi

Hickman

et al. 2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

A quantitative theoretical study of the dissociative recombination of SH with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany.

show abstract

Section: The Mqdt-type Approach To Drmentioning

confidence: 99%

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

Kashinski

Talbi

Hickman

et al. 2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Many of the resonances in the tables are seen to form a series with respect to their effective quantum numbers. The behaviour of these resonance series and their widths are the starting point for the construction of dissociative states and electronic couplings that are the basis for dissociative recombination (Little et al 2014, Mezei et al 2016, Laporta et al 2017. Table 4.…”

Section: Resonancesmentioning

confidence: 99%

R-matrix study of electron impact excitation and dissociation of CH⁺ions

Chakrabarti¹,

Dora

Ghosh

et al. 2017

J. Phys. B: At. Mol. Opt. Phys.

Self Cite

View full text Add to dashboard Cite

Electron impact excitation and electron impact dissociation of CH + ions are studied in the framework of the R-matrix method using the diatomic version of the UK molecular R-matrix codes. A configuration-interaction calculation is first performed to yield the potential energy curves of the lowest eight singlet and triplet states of CH +. Scattering calculations are then performed to yield vibrationallyresolved electronic excitations to the lowest three bound states, namely the a 3 Π, A 1 Π and the b 3 Σ −. Electron impact dissociation cross sections are obtained from the assumption that all electronic excitations above the dissociation threshold result in dissociation. Bound states of CH and resonance positions and widths of Feshbach resonances in the e-CH + system are also calculated at the CH + equilibrium bond length 2.137 a 0 .

show abstract

“…(16) requires a special note related to the eigensolutions ψ α (X, r) of Eq. (14). Since the surface operator δ(S) on r.h.s of Eq.…”

Section: B Eigenchannel R-matrixmentioning

confidence: 99%

“…The vast majority of calculations treating the indirect mechanism (as examples see Refs. [9][10][11][12][13][14] and the references therein) employ the quantum defect theory (QDT) in combination with the (ro)vibrational frame transformation (FT) theory [15]. The frame transformation ap- * roman.curik@jh-inst.cas.cz proach exploits the Born-Oppenheimer approximation (BOA) that is assumed to be valid at small electronic distances.…”

Section: Introductionmentioning

confidence: 99%

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

2018

View full text Add to dashboard Cite

An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of freedom. The two-dimensional R-matrix can be constructed simultaneously on the electronic and nuclear surfaces using all three forms developed previously for electron-atom and electron-molecule collisions. These are the eigenchannel R-matrix form, inversion technique of Nesbet and Robicheaux, and the Wigner-Eisenbud-type form using expansion over the poles of the symmetrized Hamiltonian. The 2D R-matrix method is employed to solve a simple model tailored to describe the dissociative recombination and the vibrational excitation of H + 2 cation in the singlet ungerade symmetry 1 Σu. These results then serve as a (near-exact) benchmark for the following calculation in which the R-matrix states are replaced by their Born-Oppenheimer approximations. The accuracy of this approach and its correction with the first-order nonadiabatic couplings are discussed.

show abstract

Dissociative recombination and vibrational excitation of BF⁺in low energy electron collisions

Cited by 14 publications

References 54 publications

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

R-matrix study of electron impact excitation and dissociation of CH⁺ions

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Contact Info

Product

Resources

About

Dissociative recombination and vibrational excitation of BF+in low energy electron collisions

Cited by 14 publications

References 54 publications

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

R-matrix study of electron impact excitation and dissociation of CH+ions

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Contact Info

Product

Resources

About

Dissociative recombination and vibrational excitation of BF⁺in low energy electron collisions

R-matrix study of electron impact excitation and dissociation of CH⁺ions