CONFERENCE PROCEEDINGS
Advanced Search
Home > Proceedings > Volume 11723 > Article
Poster + Paper
12 April 2021 IR absorption spectra for isolated PFAS molecules using density functional theory
S. Wallace, S. G. Lambrakos, A. Shabaev, L. Massa
Author Affiliations +
Proceedings Volume 11723, Image Sensing Technologies: Materials, Devices, Systems, and Applications VIII; 117230L (2021) https://doi.org/10.1117/12.2585112
Event: SPIE Defense + Commercial Sensing, 2021, Online Only
Conference Poster
Abstract
Calculations are presented of vibrational absorption spectra for isolated PFAS molecules using density function theory (DFT). These contaminants are among widely spread carcinogens in the environment of industrial countries. DFT calculated absorption spectra of isolated molecules represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for calculating the infrared (IR) spectra presented here. DFT calculated spectra can be used to construct templates, which are for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.
© (2021) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Citation Download Citation
S. Wallace, S. G. Lambrakos, A. Shabaev, and L. Massa "IR absorption spectra for isolated PFAS molecules using density functional theory", Proc. SPIE 11723, Image Sensing Technologies: Materials, Devices, Systems, and Applications VIII, 117230L (12 April 2021); https://doi.org/10.1117/12.2585112
ACCESS THE FULL ARTICLE
ORGANIZATIONAL
Sign in with credentials provided by your organization.
INSTITUTIONAL
Select your institution to access the SPIE Digital Library.
SELECT YOUR INSTITUTION
PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.
PERSONAL SIGN IN
No SPIE Account? Create one
PURCHASE THIS CONTENT
SUBSCRIBE TO DIGITAL LIBRARY
50 downloads per 1-year subscription
Members: $195
Non-members: $335 ADD TO CART
25 downloads per 1 - year subscription
Members: $145
Non-members: $250 ADD TO CART
PURCHASE SINGLE ARTICLE
Includes PDF, HTML & Video, when available
Members: $17.00
Non-members: $21.00 ADD TO CART
PROCEEDINGS
 6 PAGES + POSTER
DOWNLOAD PAPER SAVE TO MY LIBRARY
DOWNLOAD
POSTER
GET CITATION
Advertisement
Advertisement
RIGHTS & PERMISSIONS
Get copyright permission  Get copyright permission on Copyright Marketplace
KEYWORDS
Absorption
Molecules
Infrared radiation
Target detection
RELATED CONTENT
Subscribe to Digital Library
Receive Erratum Email Alert
Back to Top