Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 31, Pages 16426
Publisher
Royal Society of Chemistry (RSC)
Online
2014-06-26
DOI
10.1039/c4cp02264e
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene
- (2014) Kiyoshi Yagi et al. JOURNAL OF CHEMICAL PHYSICS
- Multi-reference vibration correlation methods
- (2014) Florian Pfeiffer et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies
- (2014) Jan M. L. Martin et al. Journal of Chemical Theory and Computation
- Structure and dynamics of small water clusters, trapped in inert matrices
- (2013) J. Ceponkus et al. CHEMICAL PHYSICS LETTERS
- Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation
- (2013) Dominik Oschetzki et al. CROATICA CHEMICA ACTA
- Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?
- (2013) Florian Pfeiffer et al. JOURNAL OF CHEMICAL PHYSICS
- Building Up Water-Wire Clusters: Isomer-Selective Ultraviolet and Infrared Spectra of Jet-Cooled 2-Aminopurine (H2O)n, n = 2 and 3
- (2013) Simon Lobsiger et al. JOURNAL OF PHYSICAL CHEMISTRY B
- An adaptive potential energy surface generation method using curvilinear valence coordinates
- (2012) F. Richter et al. JOURNAL OF CHEMICAL PHYSICS
- Optimized coordinates for anharmonic vibrational structure theories
- (2012) Kiyoshi Yagi et al. JOURNAL OF CHEMICAL PHYSICS
- Experimental and theoretical study on Raman spectra of magnesium fluoride clusters and solids
- (2012) S. Neelamraju et al. JOURNAL OF CHEMICAL PHYSICS
- Alkali Halide Nanotubes: Structure and Stability
- (2012) Francisco A. Fernandez-Lima et al. Journal of Physical Chemistry C
- The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method
- (2011) D. Strobusch et al. JOURNAL OF CHEMICAL PHYSICS
- Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds
- (2011) Sandra Heislbetz et al. JOURNAL OF CHEMICAL PHYSICS
- Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method
- (2011) D. Strobusch et al. JOURNAL OF CHEMICAL PHYSICS
- An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
- (2011) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio and empirical energy landscapes of (MgF2)nclusters (n = 3, 4)
- (2011) S. Neelamraju et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Structure determination of neutral MgO clusters—hexagonal nanotubes and cages
- (2011) Marko Haertelt et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations
- (2010) Sandra Heislbetz et al. JOURNAL OF CHEMICAL PHYSICS
- Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis
- (2010) Yohann Scribano et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initioenergy landscape of LiF clusters
- (2010) K. Doll et al. JOURNAL OF CHEMICAL PHYSICS
- Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
- (2009) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- Toward large scale vibrational configuration interaction calculations
- (2009) Michael Neff et al. JOURNAL OF CHEMICAL PHYSICS
- Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra
- (2009) Guntram Rauhut et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]
- (2009) Michael Neff et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical and Experimental Study of Negative LiF Clusters Produced by Fast Ion Impact on a Polycrystalline7LiF Target†
- (2009) Francisco Alberto Fernandez-Lima et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target
- (2009) F. A. Fernandez-Lima et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
- (2009) Philippe Carbonnière et al. THEORETICAL CHEMISTRY ACCOUNTS
- Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis
- (2008) Yohann Scribano et al. CHEMICAL PHYSICS LETTERS
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly correlated RMP2 for high-spin open-shell reference states
- (2008) Gerald Knizia et al. JOURNAL OF CHEMICAL PHYSICS
- Correlation regions within a localized molecular orbital approach
- (2008) Ricardo A. Mata et al. JOURNAL OF CHEMICAL PHYSICS
- Variational quantum approaches for computing vibrational energies of polyatomic molecules
- (2008) Joel M Bowman et al. MOLECULAR PHYSICS
- Power-law-type electron injection through lithium fluoride nanolayers in phosphorescence organic light-emitting devices
- (2008) Youngkyoo Kim NANOTECHNOLOGY
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More