From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy

Ahmed, Musahid; Kostko, Oleg

doi:10.1039/c9cp05802h

Cited by 41 publications

(40 citation statements)

References 188 publications

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“…It would be very interesting to see if the predictions of these simulation studies can be verified experimentally in the future, which seems possible at least in principle using photoionization in combination with mass spectrometry, similar to successful experiments on acetylene clusters. 44,45 V.…”

Section: Discussionmentioning

confidence: 99%

“…39,41,42 It is known from supersonic beam experiments that ionization of acetylene clusters can cause molecular growth leading to formation of benzene radical cation. 43,44 Mass spectrometry has been applied to characterize the products resulting from photoionization of acetylene clusters, and peaks with mass corresponding to intact clusters with the formula (C2H2)n + (where n is an integer), were observed. 45 In a recent study, we used ab initio molecular dynamics (AIMD) to model the results of those experiments.…”

Section: Introductionmentioning

confidence: 99%

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Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

Stein

Bera

Lee

et al. 2020

Phys. Chem. Chem. Phys.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

Stein

Bera

Lee

et al. 2020

Phys. Chem. Chem. Phys.

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“…Owing to their unique capabilities, spectroscopies exploiting core-level transitions are gaining popularity [1][2][3][4][5]. The transitions involving core electrons are element-specific because of large energy gaps (hundreds of electron-volts) between different edges, yet they are sensitive to their chemical environment.…”

Section: Introductionmentioning

confidence: 99%

On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

et al. 2020

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We present a study on basis set effects in correlated calculations of core-level states. While it is well recognized that the core-level states require using more extensive basis sets than their valence counterparts, the standard strategy has been to use large contracted basis sets, such as the cc-pVXZ or cc-pCVXZ series. Building upon the ideas of Besley, Gilbert, and Gill [J. Chem. Phys. 130, 124308 (2009)], we show that a much more effective strategy is to use uncontracted bases, such as core or fully uncontracted Pople's basis. The physical grounds behind this approach are explained and illustrated by numerical results. We also discuss other cost-saving strategies, such as virtual space truncation and mixed precision execution.

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Section: Introductionmentioning

confidence: 99%

On the Basis Set Selection for Calculations of Core-Level States: Different Strategies to Balance Cost and Accuracy

Sarangi

Vidal²,

Coriani³

et al. 2020

Preprint

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<p>We present a study on basis set effect in correlated calculations of core-level states. While it is well recognized that the core-level states require using more extensive basis sets than their valence counterparts, the standard strategy has been to use large contracted basis sets, such as the cc-pVXZ or cc-pCXZ series. Building upon the ideas of Besley, Gilbert, and Gill [J. Chem. Phys. 130, 124308 (2009)], we show that much more effective strategy is to use uncontracted bases, such as core or fully uncontracted Pople's basis. The physical grounds behind this approach are explained and illustrated by numerical results. We also discuss other cost-saving strategies, such as virtual space truncation and using mixed precision execution.</p>

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From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy

Abstract: Synchrotron radiation provides insight into spectroscopy and dynamics in clusters and nanoparticles.

Cited by 41 publications

References 188 publications

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

On the Basis Set Selection for Calculations of Core-Level States: Different Strategies to Balance Cost and Accuracy

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