Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

Sparta, Manuel
Hoyvik, Ida-Marie
Toffolı, Danıele
Christiansen, Ove
A multiresolution procedure to construct potential energy surfaces (PESs) for use in vibrational structure calculations is developed in the framework of the adaptive density-guided approach. The implementation of the method allows the construction of hybrid PESs with different mode-coupling terms calculated with a variety of combinations of electronic structure methods and basis sets. Furthermore, the procedure allows the construction of hybrid PESs that incorporate a variety of contributions and corrections to the electronic energy, such as infinite basis set extrapolation and core correlation effects. A full account of the procedure is given together with a rather large set of benchmark calculations on a set of 20 small molecules, from diatomics to tetratomics.


Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex
Toffolı, Danıele; Sparta, Manuel; Christiansen, Ove (Elsevier BV, 2011-06-24)
The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absor...
On the SmCo Dimer: A Detailed Density Functional Theory Analysis
Oymak, Hueseyin; Erkoç, Şakir (American Chemical Society (ACS), 2010-02-04)
Making use of 21 different exchange-correlation functionals, we performed density functional theory calculations, within the effective core potential level, to investigate some spectroscopic and electronic features of the SmCo dimer in its ground state. A particular emphasis was placed on the (spin) multiplicity of SmCo. Most of the functionals under discussion unanimously agreed that the multiplicity of SmCo should be 10. It was observed that the nature of interaction between Sm and Co atoms to form the Sm...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations
Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01)
The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...
Mesoscopic nonequilibrium thermodynamics of solid surfaces and interfaces with triple junction singularities under the capillary and electromigration forces in anisotropic three-dimensional space
Ogurtani, TO (AIP Publishing, 2006-04-14)
A theory of irreversible thermodynamics of curved surfaces and interfaces with triple junction singularities is elaborated to give a full consideration of the effects of the specific surface Gibbs free energy anisotropy in addition to the diffusional anisotropy, on the morphological evolution of surfaces and interfaces in crystalline solids. To entangle this intricate problem, the internal entropy production associated with arbitrary virtual displacements of triple junction and ordinary points on the interf...
Dielectric Properties of Ethanol and Gasoline Mixtures by Terahertz Spectroscopy and an Effective Method for Determination of Ethanol Content of Gasoline
ARIK, Enis; Altan, Hakan; Esentürk, Okan (American Chemical Society (ACS), 2014-05-01)
Investigation of frequency dependent permittivity of mixture solutions provides information on the role of intermolecular interactions on relaxation processes of solvent and solute molecules. In this study the dielectric properties of ethanol/gasoline mixtures in the terahertz spectral region are investigated. Frequency dependent absorption coefficients, refractive indices, and complex permittivities of pure ethanol and gasoline, and their mixtures at varying ethanol volume percentages (v/v %) are reported....
Citation Formats
M. Sparta, I.-M. Hoyvik, D. Toffolı, and O. Christiansen, “Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations,” JOURNAL OF PHYSICAL CHEMISTRY A, pp. 8712–8723, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57094.