Theoretical approaches for studying Astrochemistry

Talbi, Dahbia

doi:10.1051/epjconf/20111802002

Cited by 1 publication

(2 citation statements)

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“…The van der Waals forces (dispersion), global potential energy surfaces, charge transfer excitations, and transition states pose challenges in DFT methods to accurately describe intermolecular interaction. Standard DFT calculations do not take into consideration these long-range interactions between atoms, which could cause errors in the predicted rotational constants . Rotational constants for larger molecules can be calculated by hybrid DFT methods which incorporate dispersion corrections.…”

Section: Relevant Methodologiesmentioning

confidence: 99%

“…Standard DFT calculations do not take into consideration these long-range interactions between atoms, which could cause errors in the predicted rotational constants. 75 Rotational constants for larger molecules can be calculated by hybrid DFT methods which incorporate dispersion corrections. However, hybrid force fields that incorporate DFT anharmonic corrections into CCSD(T) harmonic frequencies have been shown to yield impressively accurate results at a far lower computational cost and are well-tested for small to mediumsized, closed, and open-shell molecular systems.…”

Section: Laboratory Techniquesmentioning

confidence: 99%

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Silicon Chemistry in the Interstellar Medium and Circumstellar Envelopes

Job,

Thirumoorthy

2024

ACS Earth Space Chem.

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The molecules comprising the main group elements in lower valency are identified in the interstellar medium. Silicon is the fifth most abundant trace element, associated with late-type stars and regions where stars are developing, and plays a crucial role in forming interstellar dust grains. In the recent past, integrated experimental and computational strategies in silicon chemistry have become increasingly popular, and researchers have identified several Si-bearing molecules in the interstellar medium and circumstellar envelopes. About 300 molecules are observed in the interstellar medium and circumstellar envelopes in total, of which 15 are Si-bearing molecules. In addition, 28 Si-bearing chains and rings are reported as potential candidates for astronomical detection. This review summarizes the available data on the astronomical aspects of Si-bearing molecules. Detailed investigation of Si-bearing molecules commonly found in star-forming areas, late-type stars, and their relevance in space have been well documented here. Finally, attention is drawn to potential Si-bearing molecules for future interstellar identification, which has been reported using experimental and quantum chemical approaches.

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Section: Relevant Methodologiesmentioning

confidence: 99%

Section: Laboratory Techniquesmentioning

confidence: 99%