Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Michael J. Frisch; Philip J. Stephens; F. J. Devlin; Cary F. Chabalowski

doi:10.1021/j100096a001

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Аб иницио расчёт спектров вибрационной абсорбции и кругового дихроизма с использованием потенциалов силы теории функционала плотности

Michael J. Frisch, Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski

1994-11-01

SCID: 54.1/hf57rwqt Discuss with AI

Ab initio calculationdensity functional force fieldsdensity functional theory (DFT)vibrational absorption spectravibrational circular dichroism

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ADVERTISEMENT RETURN TO ISSUEArticleNEXTAb Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsP. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. FrischCite this: J. Phys. Chem. 1994, 98, 45, 11623–11627Publication Date (Print):November 1, 1994Publication History Published online1 May 2002Published inissue 1 November 1994https://pubs.acs.org/doi/10.1021/j100096a001https://doi.org/10.1021/j100096a001research-articleACS PublicationsRequest reuse permissionsArticle Views22554Altmetric-Citations18558LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

Key Findings

DFT-derived force fields enable ab initio calculation of vibrational circular dichroism (VCD) spectra.

Density functional theory (DFT) based force fields can be used for ab initio calculation of vibrational absorption (IR) spectra.

The study demonstrates that DFT force fields provide a practical route to compute both vibrational absorption and VCD spectra from first principles.

Research Object

Molecular systems for which vibrational absorption and vibrational circular dichroism spectra are calculated using density functional force fields

Research Subject

Accuracy and methodology of ab initio calculation of vibrational absorption and vibrational circular dichroism (VCD) spectra using density functional theory–derived force fields

Publication Details

DOI

10.1021/j100096a001

Publication Date

1994-11-01

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Authors

Michael J. Frisch

Philip J. Stephens

F. J. Devlin

Cary F. Chabalowski

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