A5030928179- Advanced Chemical Physics Studies
- Quantum, superfluid, helium dynamics
- Spectroscopy and Laser Applications
- Molecular Spectroscopy and Structure
- Spectroscopy and Quantum Chemical Studies
- Cold Atom Physics and Bose-Einstein Condensates
- Atmospheric Ozone and Climate
- Inorganic Fluorides and Related Compounds
- Atomic and Subatomic Physics Research
- Atomic and Molecular Physics
- Molecular spectroscopy and chirality
- High-pressure geophysics and materials
- Solid-state spectroscopy and crystallography
- Magnetism in coordination complexes
- Surface Chemistry and Catalysis
- Various Chemistry Research Topics
- Molecular Junctions and Nanostructures
- Advanced Physical and Chemical Molecular Interactions
- Crystallography and molecular interactions
- Astrophysics and Star Formation Studies
- History and advancements in chemistry
- nanoparticles nucleation surface interactions
- Photochemistry and Electron Transfer Studies
- CO2 Reduction Techniques and Catalysts
- Atmospheric chemistry and aerosols
Radboud University Nijmegen
2015-2024
Radboud Institute for Molecular Life Sciences
2005-2023
Radboud University Medical Center
2005-2023
KU Leuven
1984-2020
National Research Tomsk State University
2020
University of Missouri
2017
Fritz Haber Institute of the Max Planck Society
2010-2016
Chalmers University of Technology
2016
University of Nevada, Las Vegas
2015
Center for Free-Electron Laser Science
2013
A force field for water has been developed entirely from first principles, without any fitting to experimental data. It contains both pairwise and many-body interactions. This predicts the properties of dimer liquid in excellent agreement with experiments, a previously elusive objective. Precise knowledge intermolecular interactions will facilitate better understanding this ubiquitous substance.
Expressions are derived within the relativistic regular approximation (ZORA) for evaluation of magnetic hyperfine interactions in paramagnetic molecules. For hydrogen-like atoms exact first order relations between ZORA and Dirac formalism given calculation g- A-tensors. Density functional calculations performed on neutral Cu, Ag Au, some small test molecules NO2, HCO, TiF3, clusters consisting 5 or 7 group IB metals: Cu7, Cu2Ag5, CuAg6, Ag5, Ag7, Au7. It is shown that calculated ESR...
A method has been developed for the calculation of g-tensor Kramers doublet open shell molecules, which uses spinor unpaired electron paramagnetic molecule, obtained from a density functional calculation. Spin–orbit coupling is taken into account variationally using zeroth-order regular approximation (ZORA) to Dirac equation. The problem gauge dependence solved by including atomic orbitals (GIAO’s). gives fair agreement with experimental values g some small test molecules NO2, HCO, and TiF3.
The short range electrostatic and (first order) exchange contributions to the N2–N2 interaction energy have been calculated ab initio as a function of N2 orientations distance (139 geometries). Using numerical integration procedure, results represented analytically in form spherical expansion. At R=0.3 nm this expansion is accurate better than 0.5% if we include first 18 independent terms, 2% truncate after LA=LB=4, 16% LA=LB=2. In combination with long multipole (electrostatic R−5, R−7, R−9...
We combine earlier treatments for the embedding of body-fixed coordinates in linear molecules with close-coupling formalism developed atomdiatom scattering and derive a hamiltonian which is most convenient describing nuclear motions van der Waals complexes other non-rigid systems comprising two polyatomic fragments, A B. This can still be partitioned form HA + HB HINT , just as space-fixed hamiltonian. The form, however, has several advantages. discuss solution strategies rovibrational...
Abstract This paper contains results for the permanent multipoles, multipole polarizabilities and related anisotropic long range interaction coefficients C 5 to 10 (complete) nitrogen molecule. The electrostatic, induction dispersion have been calculated using ab initio SCF wavefunctions; better estimates terms obtained by an approximate procedure, which uses accurate (semi-) empirical data available 6 dipole polarizability, in combination with results. pure quadrupole-quadrupole anisotropy...
In molecular collisions, resonances occur at specific energies where the colliding particles temporarily form quasi-bound complexes, resulting in rapid variations energy dependence of scattering cross sections. Experimentally, it has proven challenging to observe such resonances, especially differential We report observation resonance fingerprints state-to-state sections for inelastic NO-He collisions 13 19 cm$^{-1}$ range with 0.3 resolution. The observed structures were excellent agreement...
When Molecules Collide As advances in computing power and algorithm design parallel the increasing sophistication of experimental apparatus, theory measurement are perpetually trading places as to which can detail dynamics molecular interactions more precisely. At present, collisions an atom with a diatomic molecule be studied comparably both domains. In contrast, two diatomics each bearing unpaired electron manifest too many degrees freedom for computational quantum mechanics. Kirste et al....
We report the definition and testing of a new ab initio 12-dimensional potential for water dimer with flexible monomers. Using our recent accurate CCpol-8s rigid pair [W. Cencek, K. Szalewicz, C. Leforestier, R. van Harrevelt, A. der Avoird, Phys. Chem. 10, 4716 (2008)10.1039/b809435g] as reference undistorted monomers’ geometries, distortion correction has been added, which was taken from former flexible-monomer potential. This allows us to retrieve correct binding energy $D_e = 21.0\;\rm...
Collisions between cold polar molecules represent a fascinating research frontier but have proven hard to probe experimentally. We report measurements of inelastic cross sections for collisions nitric oxide (NO) and deuterated ammonia (ND3) at energies 0.1 580 centimeter-1, with full quantum state resolution. At below the ~100-centimeter-1 well depth interaction potential, we observed backward glories originating from peculiar U-turn trajectories. 0.2 breakdown Langevin capture model, which...
A new ab initio pair potential for water was generated by fitting 2510 interaction energies computed the use of symmetry-adapted perturbation theory (SAPT). The site–site functional form, named SAPT-5s, is simple enough to be applied in molecular simulations condensed phases and at same time reproduces points with accuracy exceeding that elaborate SAPT-pp form used earlier [J. Chem. Phys. 107, 4207 (1997)]. SAPT-5s has been shown quantitatively predict dimer spectra, see following paper...
Using new ab initio calculations for the multipole and short range interactions results dispersion recently calculated in our institute, we have constructed a intermolecular potential nitrogen. Its distance angular dependence is expressed analytically spherical expansion. The long been damped charge penetration exchange effects via parameter-free damping functions of Tang Toennies, generalized to case an anisotropic potential, introduced two scaling constants repulsion order obtain second...
The electrostatic and exchange interactions between two ground state 3Σ−g O2 molecules have been calculated ab initio by means of first order perturbation theory. nonorthogonality problem has handled in a second-quantized hole-particle formalism generalization Wick’s theorem. splitting the spin states, S=0, 1, 2, O2–O2 dimer is accurately represented Heisenberg Hamiltonian. By spherical expansion for orientational dependence exponential functions distance coefficients, complete analytic...
We derive a closed expression for the orientation dependence of long range interaction coefficients Σ state linear molecules and then calculate dispersion induction multipole systems H2-H2 H2-He up to R -10 terms inclusive. The monomer states are described by SCF-LCAO wave functions with polarization optimized respect different polarizabilities. anisotropy factors γ8 γ10, describing -8 terms, approximately equal much larger than γ6, due occurrence (completely anisotropic) mixed-pole terms.
A six-dimensional interaction potential for the water dimer has been fitted to ab initio energies computed at 2510 configurations. These were obtained by combining supermolecular second-order extrapolated complete basis set limit from up quadruple-zeta quality sets with contribution coupled-cluster method including single, double, and noniterative triple excitations in a triple-zeta set. All augmented diffuse functions supplemented midbond functions. The have using an analytic form induction...
We have constructed an analytical potential energy surface for CO–CO by means of ab initio calculations the electrostatic and first-order exchange interactions use accurate dispersion coefficients recently calculated in our group. Parameter-free damping functions account second-order penetration effects. The anisotropy this is represented expansion spherical harmonics molecules A B, up to LA, LB=5 inclusive. second virial with potential, including quantum corrections, lie within experimental...