Recent advances in wave function-based methods of molecular-property calculations

T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Weak intermolecular interactions in gas-phase nuclear magnetic resonance

P Garbacz, K Piszczatowski, K Jackowski… - The Journal of …, 2011 - pubs.aip.org
Gas-phase nuclear magnetic resonance (NMR) spectra demonstrating the effect of weak
intermolecular forces on the NMR shielding constants of the interacting species are …

Ab initio study of interaction-induced NMR shielding constants in mixed rare gas dimers

A Antušek, M Jaszuński, A Rizzo - The Journal of chemical physics, 2007 - pubs.aip.org
The interaction-induced contribution to the NMR shielding constants in homonuclear A 2
and heteronuclear AB (A, B= He, Ne, Ar) dimers is obtained ab initio by employing a coupled …

The CO–Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial …

A Baranowska, B Fernández, A Rizzo… - Physical Chemistry …, 2009 - pubs.rsc.org
The intermolecular potential energy, interaction induced electric dipole moment and
polarizability surfaces of the CO–Ne van der Waals complex are calculated using coupled …

On the origins of large interaction-induced first hyperpolarizabilities in hydrogen-bonded π-electronic complexes

RW Góra, B Błasiak - The Journal of Physical Chemistry A, 2013 - ACS Publications
In this article we elucidate the origins of interaction-induced linear and nonlinear electro-
optic properties of model hydrogen-bonded π-electronic complexes. In particular we report …

Anisotropic collision-induced Raman scattering by the Kr: Xe gas mixture

S Dixneuf, M Chrysos, F Rachet - The Journal of chemical physics, 2009 - pubs.aip.org
We report anisotropic collision-induced Raman scattering intensities by the Kr–Xe atomic
pair recorded in a gas mixture of Kr and Xe at room temperature. We compare them to …

Theory of intermolecular forces: an introductory account

R Moszynski - … Materials with Specific Interactions–Modeling and …, 2007 - Springer
Modern theory of intermolecular forces is reviewed. The concept of the interaction potential
is introduced within the Born-Oppenheimer separation of the electronic and nuclear motions …

Isotropic and anisotropic collision-induced Raman scattering by monoatomic gas mixtures: Ne-Ar

S Dixneuf, M Chrysos, F Rachet - Physical Review A—Atomic, Molecular, and …, 2009 - APS
We report the long-overdue collision-induced Raman scattering spectrum by a pair of unlike
rare gas atoms. Absolute-unit scattering intensities, both isotropic and anisotropic, are given …

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

A Baranowska-Ła¸ czkowska, B Fernandez… - Molecular …, 2012 - Taylor & Francis
Using the coupled cluster singles and doubles method together with the recently developed
LPol-n (n= ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ …

Lineshapes of collision-induced absorption (CIA) and of collision-induced scattering (CIS) for monatomic gas mixtures of Ne-Ar

MSA El-Kader, T Bancewicz - Molecular Physics, 2011 - Taylor & Francis
Quantum mechanical lineshapes of collision-induced absorption (CIA) at different
temperatures and of collision-induced light scattering (CIS) at room temperature are …