IR Absorption Spectra for Common Polyfluorides in Food and Pharmaceutical Production Using Density Functional Theory

被引：0

作者：

Wallace, S. ^{[1
]}

Lambrakos, S. G. ^{[2
]}

Massa, L. ^{[3
,4
]}

机构：

[1] CUNY, Lehman Coll, New York, NY 10021 USA

[2] Naval Res Lab, Washington, DC 20375 USA

[3] CUNY Hunter Coll, New York, NY 10065 USA

[4] CUNY, PhD Program Grad Sch, New York, NY 10065 USA

来源：

CHEMICAL, BIOLOGICAL, RADIOLOGICAL, NUCLEAR, AND EXPLOSIVES, CBRNE SENSING XXV | 2024年 / 13056卷

关键词：

IR spectra of molecules; polyfluorides; detection of target molecules; KALMAN FILTER; BASIS-SETS;

D O I：

10.1117/12.3012941

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

Vibrational absorption spectra are presented for isolated molecules of some common polyfluorides, present in food and pharmaceutical production, which are calculated using density function theory (DFT). This study further demonstrates using DFT for characterizing IR-spectral features of substances within the environment. 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.

引用

页数：8

共 27 条

[1]

[Anonymous], 2002, Handbook of Vibrational Spectroscopy edited by

[2]

[Anonymous], 1999, Vibrational analysis in Gaussian

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