The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments
Open accessAbstract
In this work, we validate a new, fully analytical method for calculating Raman intensities of periodic systems, developed and presented in Paper I [L. Maschio, B. Kirtman, M. Rérat, R. Orlando, and R. Dovesi, J. Chem. Phys. 139, 164101 (2013)]. Our validation of this method and its implementation in the CRYSTAL code is done through several internal checks as well as comparison with experiment. The internal checks include consistency of results when increasing the number of periodic directions (from 0D to 1D, 2D, 3D), comparison with numerical differentiation, and a test of the sum rule for derivatives of the polarizability tensor. The choice of basis set as well as the Hamiltonian is also studied. Simulated Raman spectra of α-quartz and of the UiO-66 Metal-Organic Framework are compared with the experimental data.
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“This mode has a significant polarization dependence [89]: the xx and yy components are ten times larger than the zz component.”
From Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates (2020) · cites this paper as [89]
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Cited by
Sorted by citations
Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates
Zhuravlev, Y. N., & Atuchin, V. V. (2020) · Nanomaterials · doi:10.3390/nano10112275 · Cited by 65
“This mode has a significant polarization dependence [89]: the xx and yy components are ten times larger than the zz component.”
BackgroundMethod
Metadata
- Authors
- Maschio, L., Kirtman, B., Rérat, M., Orlando, R., & Dovesi, R.
- Affiliations
- University of Turin (IT)
- University of California, Santa Barbara (US)
- Université de Pau et des Pays de l'Adour (FR)
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2013-10-22
- Volume
- 139
- Issue
- 16
- Pages
- 164102-164102
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2043159255
- Semantic Scholar
- 72c474ce7ea247708d45f46e69f20c98806c4290
- Cited by
- 211
- References
- 36
- Citations by year
- 2026: 22 · 2025: 25 · 2024: 15 · 2023: 16 · 2022: 9 · 2021: 14 · 2020: 24 · 2019: 19 · 2018: 23 · 2017: 13 · 2016: 13 · 2015: 9 · 2014: 6 · 2013: 3
- FWCI
- 5.30
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- The Journal of Chemical Physics (publishedVersion)
- PubMed (publishedVersion)
- Institutional Research Information System University of Turin (University of Turin) (submittedVersion, other-oa)
- HAL (submittedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Nonlinear Optical Materials Research
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Keywords
- Raman intensity, periodic systems, coupled perturbed Hartree-Fock, CRYSTAL code, polarizability tensor, sum rules, basis set effects, alpha-quartz, UiO-66, metal-organic frameworks
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