Vesa Hänninen

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We employ ab initio methods to find stable geometries and to calculate potential energy surfaces and vibrational wavenumbers for sulfuric acid monohydrate. Geometry optimizations are carried out with the explicitly correlated coupled-cluster approach that includes single, double, and perturbative triple excitations (CCSD(T)-F12a) with a valence double-ζ(More)
We have carried out a detailed investigation of the acceptor tunneling in the water dimer. This motion is responsible for the largest splitting of vibrational states in the dimer, the so-called acceptor splitting. Our results confirm that this splitting is due to a coupled 2-fold motion: The internal rotation of the donor with respect to the O-O axis, and(More)
The first stretching overtone region of short-lived, formerly inaccessible BiH3 near 3405 cm(-1) has been measured by Fourier-transform infrared spectroscopy with a resolution of 0.0066 cm(-1). Only the 2nu1(A1)/nu1+nu3(E) band system has been observed. Rotational analysis, with transitions reaching J'max=14, has revealed almost perfect local-mode behavior(More)
This work contains studies in theoretical and computational spectroscopy of methanol, partially deuterated silane, and bismutine. Vibrational spectra of methanol have been simulated in the fundamental, first C-H stretching overtone, and O-H stretching overtone regions using both normal and local mode models. A vibration-torsion local mode model based on(More)
We use state-of-the-art electronic structure calculation methods and large basis sets to obtain reliable values for the thermodynamic properties of sulfuric acid monohydrate and study the effects of vibrational anharmonicity on these properties. We distinguish between two forms of vibrational anharmonicity: local anharmonicity, which refers to the(More)
Dispersion interactions between group 12 (Zn, Cd, Hg) metal clusters are studied at the CCSD(T) level with triple-ζ basis sets. We use atomic orientation dependent C6 dispersion coefficients derived from simple model systems to calculate the intermolecular dispersion energy between larger metal clusters. By using an atomic pair-potential model, we are able(More)
We employ ab initio calculations of van der Waals complexes to study the potential energy parameters (C(6) coefficients) of van der Waals interactions for modeling of the adsorption of silver clusters on the graphite surface. Electronic structure calculations of the (Ag(2))(2), Ag(2)-H(2), and Ag(2)-C(6)H(6) complexes are performed using a coupled-cluster(More)
The O-H stretching vibrational overtone spectrum of the water dimer has been calculated with the dimer modeled as two individually vibrating monomer units. Vibrational term values and absorption intensities have been obtained variationally with a computed dipole moment surface and an internal coordinate Hamiltonian, which consists of exact kinetic energy(More)
We present a novel formulation for the intermolecular interaction tensor, which is used to describe the long-range electrostatic, induction, and dispersion interactions. Our formulation is based on concepts drawn from combinatorial analysis and Clifford calculus and enables us to present the interaction tensor in a form that is simple to use and suitable(More)
Dispersion interactions and van der Waals C(6) coefficients are studied in small model systems involving copper, silver, and gold atoms. We investigate a novel method where the intermolecular dispersion interactions are characterized by interatomic C(6) coefficients that can be used to formulate the dispersion energy as a separate contribution to the total(More)