Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons

Journal article

Peer reviewed

Brent R Westbrook, Joshua P Layfield, Timothy J Lee and Ryan C Fortenberry

Electronic Structure, Vol.4(4), p.045003

12/01/2022

Abstract

astrochemistry

carbon chemistry

polycyclic aromatic hydrocarbons

semi-empirical methods

vibrational spectroscopy

3 Record Views

Title: Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons
Author/Creator: Brent R Westbrook - University of Mississippi
Joshua P Layfield - University of St. Thomas - Minnesota
Timothy J Lee - Ames Research Center
Ryan C Fortenberry - University of Mississippi
Publication Details: Electronic Structure, Vol.4(4), p.045003
Publisher: IOP Publishing
Number of pages: 13
Grant note: 1757220 / Office of Integrative Activities (http://dx.doi.org/10.13039/100000106) NNX17AH15G / National Aeronautics and Space Administration (http://dx.doi.org/10.13039/100000104) Startup Funds / University of Mississippi (http://dx.doi.org/10.13039/100006940)
Academic Unit: Chemistry
Language: English
Resource Type: Journal article
Record Identifier: 991015165537203691