Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

Kubicki, James; Watts, Heath

doi:10.3390/min9030141

Title: Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

Journal Article · 27 February 2019 · Minerals

DOI: https://doi.org/10.3390/min9030141 · OSTI ID:1610526

Kubicki, James ^[1]; Watts, Heath ^[2]

Univ. of Texas at El Paso, TX (United States); DOE/OSTI
Univ. of Texas at El Paso, TX (United States)

We present an overview of how to use quantum mechanical calculations to predict vibrational frequencies of molecules and materials such as clays and silicates. Other methods of estimating vibrational frequencies are mentioned, such as classical molecular dynamics simulations; references are given for additional information on these approaches. Herein, we discuss basic vibrational theory, calculating Raman and infrared intensities, steps for creating realistic models, and applications to spectroscopy, thermodynamics, and isotopic fractionation. There are a wide variety of programs and methods that can be employed to model vibrational spectra, but this work focuses on hybrid density functional theory (DFT) approaches. Many of the principles are the same when used in other programs and DFT methods, so a novice can benefit from simple examples that illustrate key points to consider when modeling vibrational spectra. Other methods and programs are listed to give the beginner a starting point for exploring and choosing which approach will be best for a given problem. The modeler should also be aware of the numerous analytical methods available for obtaining information on vibrations of atoms in molecules and materials. In addition to traditional infrared and Raman spectroscopy, sum-frequency generation (SFG) and inelastic neutron scattering (INS) are also excellent techniques for obtaining vibrational frequency information in certain circumstances.

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Office of Naval Research (ONR); National Science Foundation (NSF)

Grant/Contract Number:: SC0001090; AC02-06CH11357

OSTI ID:: 1610526

Journal Information:: Minerals, Journal Name: Minerals Journal Issue: 3 Vol. 9; ISSN MBSIBI; ISSN 2075-163X

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Mineralogy
Mining & Mineral Processing
Raman spectroscopy
clays
computational chemistry
density functional theory (DFT)
infrared spectroscopy
minerals
vibrational frequencies

Title: Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

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