Dataset Information

Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN.

ABSTRACT: Accurate line lists are important for the description of the spectroscopic nature of small molecules. While a line list for CN (an important molecule for chemistry and astrophysics) exists, no underlying energy spectroscopic model has been published, which is required to consider the sensitivity of transitions to a variation of the proton-to-electron mass ratio. Here we have developed a Duo energy spectroscopic model as well as a novel hybrid style line list for CN and its isotopologues, combining energy levels that are derived experimentally (Marvel), using the traditional/perturbative approach (Mollist), and the variational approach (from a Duo spectroscopic model using standard ExoMol methodology). The final Trihybrid ExoMol-style line list for ¹²C¹⁴N consists of 28 004 energy levels (6864 experimental, 1574 perturbative, the rest variational) and 2285 103 transitions up to 60 000 cm^-1 between the three lowest electronic states (X ²Σ⁺, A ²Π, and B ²Σ⁺). The spectroscopic model created is used to evaluate CN as a molecular probe to constrain the variation of the proton-to-electron mass ratio; no overly promising sensitive transitions for extragalactic study were identified.

SUBMITTER: Syme AM

PROVIDER: S-EPMC8220511 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN.

Syme Anna-Maree AM McKemmish Laura K LK

Monthly notices of the Royal Astronomical Society 20210529 3

Accurate line lists are important for the description of the spectroscopic nature of small molecules. While a line list for CN (an important molecule for chemistry and astrophysics) exists, no underlying energy spectroscopic model has been published, which is required to consider the sensitivity of transitions to a variation of the proton-to-electron mass ratio. Here we have developed a Duo energy spectroscopic model as well as a novel hybrid style line list for CN and its isotopologues, combini ...[more]

PMID: 34177351

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Project description:BackgroundThe Lives Saved Tool (LiST) has been developed to estimate the impact of health interventions and can consider multiple interventions simultaneously. Given its increasing usage by donor organizations and national program planner, we compare the LiST measles model to the widely used World Health Organization's Department of Immunization, Vaccines and Biologicals (WHO/IVB) measles model which is used to produce estimates serving as a major indicator of monitoring country measles epidemics and the progress of measles control.MethodsWe analyzed the WHO/IVB models and the LiST measles model and identified components and assumptions held in each model. We contrasted the important components, and compared results from the two models by applying historical measles containing vaccine (MCV) coverages and the default values of all parameters set in the models. We also conducted analyses following a hypothetical scenario to understand how both models performed when the proportion of population protected by MCV declined to zero percent in short time period.ResultsThe WHO/IVB measles model and the LiST measles model structures differ: the former is a mixed model which applies surveillance data adjusted for reporting completeness for countries with good disease surveillance system and applies a natural history model for countries with poorer disease control program and surveillance system, and the latter is a cohort model incorporating country-specific cause-of-death (CoD) profiles among children under-five. The trends of estimates of the two models are similar, but the estimates of the first year are different in most of the countries included in the analysis. The two models are comparable if we adjust the measles CoD in the LiST to produce the same baseline estimates. In addition, we used the models to estimate the potential impact of stopping using measles vaccine over a 7-year period. The WHO/IVB model produced similar estimates to the LiST model with adjusted CoD. But the LiST model produced low estimates for countries with very low or eliminated measles infection that may be inappropriate.ConclusionsThe study presents methodological and quantitative comparisons between the WHO/IVB and the LiST measles models that highlights differences in model structures and may help users to better interpret and contrast estimates of the measles death from the two models. The major differences are resulted from the usage of case-fatality rate (CFR) in the WHO/IVB model and the CoD profile in the LiST. Both models have their own advantages and limitations. Users should be aware of the issue and apply as update country parameters as possible. Advanced models are expected to validate the policy-planning tools in the future.

Dataset Information

Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN.

Publications

Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN.

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