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,...

Full description

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

Internet

https://www.mdpi.com/2218-2004/11/9/115

Similar Items