Formation of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi>CN</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mo>

Khamesian, Marjan; Douguet, Nicolas; Santos, Samantha Fonseca dos; Dulieu, Olivier; Raoult, Maurice; Brigg, Will; Kokoouline, Viatcheslav

doi:10.1103/physrevlett.117.123001

Cited by 34 publications

(50 citation statements)

References 32 publications

(68 reference statements)

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“…The capacity to calculate single photon ionization/recombination was added to the UKRmol suite [11] since the last publication detailing its code base in 2012 [8] and was used, via the Quantemol implementation [78], for a number of photodetachment studies [79]. The common need to treat higher photoelectron energies in photoionization/recombination applications provided one of the motivations for the development of UKRmol+.…”

Section: Photoionization Calculationsmentioning

confidence: 99%

UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Mašín

Benda

Gorfinkiel

et al. 2020

Computer Physics Communications

116

136

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UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian -B-spline basis functions to represent the continuum and improved configuration and Hamiltonian generation. The code is described, and examples covering electron collisions from a range of targets, positron collisions and photionisation are presented. The codes are freely available as a tarball from Zenodo. [2] A. Brown et al RMT: R-matrix with time-dependence. Solving the semirelativistic, time-dependent Schrödinger equation for general, multi-electron atoms and molecules in intense, ultrashort, arbitrarily polarized laser pulses., Computer Phys. Comm., submitted

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Section: Photoionization Calculationsmentioning

confidence: 99%

UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Mašín

Benda

Gorfinkiel

et al. 2020

Computer Physics Communications

116

136

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“…Many years ago it was suggested that radiative electron attachment to a neutral molecule is the most important mechanism for anion formation in space [14]. However, for some of the anions, notably the smallest one, CN − , this mechanism was found not to proceed at a sufficient rate [18]. To form this, and possibly other negative ions, the reaction with atomic hydrogen anions H − is suggested [18,19], and indirect means to detect this anion have been pro-posed [20].…”

mentioning

confidence: 99%

Rotational Spectroscopy of a Triatomic Molecular Anion

et al. 2018

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Rotational transitions of the nonlinear triatomic molecular anion NH_{2}^{-} have been observed by terahertz spectroscopy in a cryogenic radio frequency ion trap. Absorption of terahertz photons has been probed by rotational state-dependent photodetachment of the trapped negative ions near the detachment threshold. Using this two-photon scheme, the two lowest rotational transitions for the asymmetric top rotor NH_{2}^{-} have been found. For the para nuclear spin configuration, the 1_{0}←0_{0} transition frequency was determined to be 933 954(2) MHz, and for the ortho configuration the 1_{+1}←1_{-1} transition frequency was determined to be 447 375(3) MHz. This result appears to preclude the recent tentative assignment of an interstellar absorption feature to NH_{2}^{-}.

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“…Studies have shown the use of scattering wavefunctions provides a much more efficient means of identifying these states than standard quantum-chemistry electronic structure calculations [45]. The UKRMol codes are also being increasingly used to study photoionisation [46][47][48][49] and photodetachment [50]. This use raises an important technical issue with the SCATCI algorithm since the contracted Hamiltonian is based on the use of very lengthy strings of effective configuration state functions (CSFs).…”

Section: Resultsmentioning

confidence: 99%

A parallel algorithm for Hamiltonian matrix construction in electron–molecule collision calculations: MPI-SCATCI

Al-Refaie¹,

Tennyson²

2017

Computer Physics Communications

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Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron -molecule collision calculations. Tennyson (J Phys B, 29 (1996) 1817) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionisation and positronmolecule collisions.

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Formation ofCN−,C3N

Cited by 34 publications

References 32 publications

UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Rotational Spectroscopy of a Triatomic Molecular Anion

A parallel algorithm for Hamiltonian matrix construction in electron–molecule collision calculations: MPI-SCATCI

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