Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH<sup>+</sup> ion

Laporta, V.; Chakrabarti, Kalyan; Celiberto, R.; Janev, R. K.; Mezei, J. Zs.; Niyonzima, S.; Tennyson, Jonathan; Schneider, I. F.

doi:10.1088/1361-6587/aa5c56

Cited by 16 publications

(17 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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

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

show abstract

“…They have been studied both theoretically [19][20][21][22][23][24][25] and experimentally [26][27][28]. The BeH molecules are considered for the molecular diagnostics of the fusion plasmas such as the one used in International Thermonuclear Fusion Reactor, ITER [20,29,30]. Further, MgH + , CaH + , and SrH + have been proposed for the tests of temporal variation in the fundamental physical constants such as the ratio of proton to electron mass (m p /m e ) [31].…”

Section: Introductionmentioning

confidence: 99%

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

et al. 2018

View full text Add to dashboard Cite

The 1 Σ + electronic ground states of MgLi + and CaLi + molecular ions are investigated for their spectroscopic constants and properties such as the dipole-and quadrupole moments, and static dipole polarizabilities. The quadrupole moments and the static dipole polarizabilities for these ions have been calculated and reported here, for the first time. The maximum possible error bars, arising due to the finite basis set and the exclusion of higher correlation effects beyond partial triples, are quoted for reliability. Further, the adiabatic effects such as diagonal Born-Oppenheimer corrections are also calculated for these molecules. The vibrational energies, the wavefunctions, and the relevant vibrational parameters are obtained by solving the vibrational Schrödinger equation using the potential energy curve and the permanent dipole moment curve of the molecular electronic ground state. Thereafter, spontaneous and black-body radiation induced transition rates are calculated to obtain the lifetimes of the vibrational states. The lifetime of rovibronic ground state for MgLi + , at room temperature, is found to be 2.81 s and for CaLi + it is 3.19 s. It has been observed that the lifetime of the highly excited vibrational state is several times larger than (comparable to) that of the vibrational ground state of MgLi + (CaLi + ). In addition, a few low-lying electronic excited states of Σ and Π symmetries have been investigated for their electronic and vibrational properties, using EOM-CCSD method together with the QZ basis sets.

show abstract

“…Vibrationally resolved cross-sections have been obtained previously using R-matrix calculations (Danby and Tennyson 1991, Rabadán et al 1998, Stibbe and Tennyson 1997, Teillet-Billy et al 1999. Indeed there have been recent calculations on both BeH (Celiberto et al 2013), discussed above, and the BeH + cation (Laporta et al 2017, Niyonzima et al 2018. However, as part of the present study, a new vibrationally averaging program was developed.…”

Section: Introductionmentioning

confidence: 99%

Vibrationally resolved electron impact electronic excitation of BeH

Darby-Lewis

Tennyson

Yurchenko

et al. 2020

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

Self Cite

View full text Add to dashboard Cite

Beryllium is being adopted for plasma facing walls in fusion reactors. This has led to the observation of emissions from the A 2 Π state of beryllium hydride. Use of these emissions to monitor Be erosion requires electron impact excitation rates. Cross sections for electron impact vibrational excitation within the X 2 Σ + state and vibrationally resolved electronic excitation to the A 2 Π state are reported for BeH, BeD and BeT. Electron collisions are studied at a range of internuclear separations using the UK molecular R-matrix (UKRmol+) codes. Electronic excitation is studied both within the Franck-Condon approximation and by explicit averaging of the T-matrix elements. It is found that (a) inclusion of the effect of higher partial waves using the Born approximation leads to significant increases in the cross sections and (b) the Franck-Condon approximation underestimates the importance of collisions for which the vibrational state changes during electronic excitation.

show abstract

Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH⁺ ion

Cited by 16 publications

References 46 publications

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

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

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

Vibrationally resolved electron impact electronic excitation of BeH

Contact Info

Product

Resources

About

Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH+ ion

Cited by 16 publications

References 46 publications

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

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

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi+ and CaLi+

Vibrationally resolved electron impact electronic excitation of BeH

Contact Info

Product

Resources

About

Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH⁺ ion

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

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

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺