Evidence map›Paper›PMID 35148098›Full record

ArticleJournal of chemical theory and computation2022

A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules.

Qianwei Qu, Sergei N Yurchenko, Jonathan Tennyson

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Qianwei QuDepartment of Physics and Astronomy, University College London, WC1E 6BT London, U.K.
Sergei N YurchenkoDepartment of Physics and Astronomy, University College London, WC1E 6BT London, U.K.ORCID https://orcid.org/0000-0001-9286-9501
Jonathan TennysonDepartment of Physics and Astronomy, University College London, WC1E 6BT London, U.K.ORCID https://orcid.org/0000-0002-4994-5238

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. The hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole, nuclear spin-orbit, nuclear spin-rotation, and nuclear electric quadrupole interactions. Initial hyperfine-unresolved wave functions are obtained for a given set of potential energy curves and associated couplings by a variation solution of the nuclear-motion Schrödinger equation. Fully hyperfine-resolved parity-conserved rovibronic Hamiltonian matrices for a given final angular momentum,

Identifiers

PMID35148098
PMCPMC9097294

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.