The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
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
Abstract
A general formulation to compute anharmonic vibrational averages and transition properties at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger development. This approach is intended to be applicable to any property expanded as a Taylor series up to the third order with respect to normal coordinates or their associated momenta. The equations are straightforward to implement and can be easily adapted to various properties, as illustrated for the case of electric and magnetic dipole moments. From those, infrared and vibrational circular dichroism spectra can be readily obtained. This fully automatic procedure has been applied to several chiral molecules of small-to-medium sizes and compared to the standard double harmonic approximation and to experimental data.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Gaussian-2 theory for molecular energies of first- and second-row compounds
Curtiss, L. A., Raghavachari, K., Trucks, G. W., & Pople, J. A. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460205 · Cited by 3,440
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
Rauhut, G., & Pulay, P. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100010a019 · Cited by 1,891
Anharmonic vibrational properties by a fully automated second-order perturbative approach
Barone, V. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1824881 · Cited by 1,649
Self-citationThe Vibration-Rotation Energies of Molecules
Nielsen, H. H. (1951) · Reviews of Modern Physics · doi:10.1103/revmodphys.23.90 · Cited by 1,233
Simplification of the molecular vibration-rotation hamiltonian
Watson, J. K. G. (1968) · Molecular Physics · doi:10.1080/00268976800101381 · Cited by 1,142
On σ -Type Doubling and Electron Spin in the Spectra of Diatomic Molecules
Vleck, J. H. V. (1929) · Physical Review · doi:10.1103/physrev.33.467 · Cited by 977
Anharmonic force constant calculations
Hoy, A. R., Mills, I. M., & Strey, G. (1972) · Molecular Physics · doi:10.1080/00268977200102361 · Cited by 955
Handbook of High-resolution Spectroscopy
Schmitt, M., Meerts, W. L., Qüack, M., & Merkt, F. (2011) · Wiley eBooks · doi:10.1002/9780470749593 · Cited by 719
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 694
Darling, B. T., & Dennison, D. M. (1940) · Physical Review · doi:10.1103/physrev.57.128 · Cited by 679
Cited by
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone, V., Biczysko, M., & Bloino, J. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp53413h · Cited by 461
Self-citationComputational molecular spectroscopy
Barone, V., Alessandrini, S., Biczysko, M., Cheeseman, J. R., Clary, D. C., McCoy, A. B., DiRisio, R. J., Neese, F., Melosso, M., & Puzzarini, C. (2021) · Nature Reviews Methods Primers · doi:10.1038/s43586-021-00034-1 · Cited by 422
Self-citationBaiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Gonzalez-Diaz, H., Arrasate, S., Gomez-SanJuan, A., Sotomayor, N., Lete, E., Besada-Porto, L., & Ruso, J. (2013) · Current Topics in Medicinal Chemistry · doi:10.2174/1568026611313140011 · Cited by 101
Metadata
- Authors
- Bloino, J., & Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2012-03-27
- Volume
- 136
- Issue
- 12
- Pages
- 124108-124108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2025017695
- Cited by
- 397
- References
- 38
- FWCI
- 13.13
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: 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. https://app.cochat.ai/papers/10.1063/1.3695210
- The paper
- Bloino, J., & Barone, V. (2012). 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. https://doi.org/10.1063/1.3695210
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
