Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study

Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study

Fourteen highly reactive isomers of C<sub>5</sub>H and their ionic counterparts have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The linear C<sub>5</sub>H (<i>l</i>-C<sub>5</sub>H) radical, pent-1,...

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Bibliographic Details
Main Authors:	Sayon Satpati, Tarun Roy, Anakuthil Anoop, Venkatesan S. Thimmakondu, Subhas Ghosal
Format:	Article
Language:	English
Published:	MDPI AG 2023-08-01
Series:	Atoms
Subjects:	C<sub>5</sub>H DFT coupled-cluster ISM rotational constant
Online Access:	https://www.mdpi.com/2218-2004/11/9/115

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