Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect
ACS Publications. Most Trusted. Most Cited. Most Read
Anharmonic Corrections to Vibrational Energies of Molecules: Water and Dideuteriooxirane
My Activity

Figure 1Loading Img
    Article

    Anharmonic Corrections to Vibrational Energies of Molecules: Water and Dideuteriooxirane
    Click to copy article linkArticle link copied!

    ACS Legacy Archive
    Other Access Options

    The Journal of Physical Chemistry

    Cite this: J. Phys. Chem. 1994, 98, 36, 8862–8865
    Click to copy citationCitation copied!
    https://doi.org/10.1021/j100087a008
    Published September 1, 1994

    Note: In lieu of an abstract, this is the article's first page.

    Free first page

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!

    This article is cited by 22 publications.

    1. Julien Bloino . A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity. The Journal of Physical Chemistry A 2015, 119 (21) , 5269-5287. https://doi.org/10.1021/jp509985u
    2. Jana Hudecová, Václav Profant, Pavlína Novotná, Vladimír Baumruk, Marie Urbanová, and Petr Bouř . CH Stretching Region: Computational Modeling of Vibrational Optical Activity. Journal of Chemical Theory and Computation 2013, 9 (7) , 3096-3108. https://doi.org/10.1021/ct400285n
    3. Chiara Cappelli, Julien Bloino, Filippo Lipparini, and Vincenzo Barone . Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase. The Journal of Physical Chemistry Letters 2012, 3 (13) , 1766-1773. https://doi.org/10.1021/jz3006139
    4. Leif O. Paulson, Jakub Kaminský, David T. Anderson, Petr Bouř and Jan Kubelka. Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C═O Stretching States of trans-Formic Acid. Journal of Chemical Theory and Computation 2010, 6 (3) , 817-827. https://doi.org/10.1021/ct900608t
    5. Valery Andrushchenko, Pavel Matějka, David T. Anderson, Jakub Kaminský, Jan Horníček, Leif O. Paulson, and Petr Bouř . Solvent Dependence of the N-Methylacetamide Structure and Force Field. The Journal of Physical Chemistry A 2009, 113 (35) , 9727-9736. https://doi.org/10.1021/jp9045512
    6. Petr Bouř,, Jennifer McCann, and, Hal Wieser. Measurement and Calculation of Absolute Rotational Strengths for Camphor, α-Pinene, and Borneol. The Journal of Physical Chemistry A 1998, 102 (1) , 102-110. https://doi.org/10.1021/jp971665z
    7. Cheok N. Tam,, Petr Bour,, Juergen Eckert, and, Frans R. Trouw. Inelastic Neutron Scattering Study of Hydrogen-Bonded Solid Formamide at 15 K. The Journal of Physical Chemistry A 1997, 101 (33) , 5877-5884. https://doi.org/10.1021/jp970122m
    8. Petr Bouř,, Cheok N. Tam,, Mohammad Shaharuzzaman,, James. S. Chickos, and, Timothy A. Keiderling. Vibrational Optical Activity Study of trans-Succinic-d2 Anhydride. The Journal of Physical Chemistry 1996, 100 (37) , 15041-15048. https://doi.org/10.1021/jp961217b
    9. Vincenzo Barone, Cristina Puzzarini. Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer. 2019, 1-42. https://doi.org/10.1002/9783527814596.ch1
    10. Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini. Computational challenges in Astrochemistry. WIREs Computational Molecular Science 2018, 8 (3) https://doi.org/10.1002/wcms.1349
    11. Vincenzo Barone. The virtual multifrequency spectrometer: a new paradigm for spectroscopy. WIREs Computational Molecular Science 2016, 6 (2) , 86-110. https://doi.org/10.1002/wcms.1238
    12. J. Bloino, M. Biczysko. IR and Raman Spectroscopies beyond the Harmonic Approximation: The Second-Order Vibrational Perturbation Theory Formulation. 2015https://doi.org/10.1016/B978-0-12-409547-2.10931-X
    13. Vincenzo Barone, Malgorzata Biczysko, Ivan Carnimeo. Computational Tools for Structure, Spectroscopy and Thermochemistry. 2014, 249-320. https://doi.org/10.1002/9783527678211.ch10
    14. Vincenzo Barone, Malgorzata Biczysko, Julien Bloino. Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation. Phys. Chem. Chem. Phys. 2014, 16 (5) , 1759-1787. https://doi.org/10.1039/C3CP53413H
    15. Julien Bloino, Vincenzo Barone. A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies. The Journal of Chemical Physics 2012, 136 (12) https://doi.org/10.1063/1.3695210
    16. Andrew Kerridge, Nikolas Kaltsoyannis. Quantum Chemical Studies of the Hydration of Sr 2+ in Vacuum and Aqueous Solution. Chemistry – A European Journal 2011, 17 (18) , 5060-5067. https://doi.org/10.1002/chem.201003226
    17. A. Kerridge, N. Kaltsoyannis. The coordination of Sr2+ by hydroxide: a density functional theoretical study. Dalton Transactions 2011, 40 (42) , 11258. https://doi.org/10.1039/c1dt10883b
    18. Josef Kapitán, Christian Johannessen, Petr Bouř, Lutz Hecht, Laurence D. Barron. Vibrational Raman optical activity of 1‐phenylethanol and 1‐phenylethylamine: Revisiting old friends. Chirality 2009, 21 (1E) https://doi.org/10.1002/chir.20747
    19. P. Bouř, J. McCann, H. Wieser. The excitation scheme: A new method for calculation of vibrational circular dichroism spectra. The Journal of Chemical Physics 1998, 108 (21) , 8782-8789. https://doi.org/10.1063/1.476324
    20. Petr Bou?, Jana Sopkov�, Lucie Bedn�rov�, Petr Malo?, Timothy A. Keiderling. Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra. Journal of Computational Chemistry 1997, 18 (5) , 646-659. https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N
    21. Keld L. Bak, Ota Bludský, Poul Jo/rgensen. Ab   initio calculations of anharmonic vibrational circular dichroism intensities of trans -2,3-dideuteriooxirane. The Journal of Chemical Physics 1995, 103 (24) , 10548-10555. https://doi.org/10.1063/1.469838
    22. Ota Bludský, Keld L. Bak, Poul Jo/rgensen, Vladimír Špirko. Ab   initio calculations of anharmonic vibrational transition intensities of trans -2,3-dideuteriooxirane. The Journal of Chemical Physics 1995, 103 (23) , 10110-10115. https://doi.org/10.1063/1.470687

    The Journal of Physical Chemistry

    Cite this: J. Phys. Chem. 1994, 98, 36, 8862–8865
    Click to copy citationCitation copied!
    https://doi.org/10.1021/j100087a008
    Published September 1, 1994

    Article Views

    454

    Altmetric

    -

    Citations

    Learn about these metrics

    Article 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.