Recent advances in wave function-based methods of molecular-property calculations
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 …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
The CO–Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial …
The intermolecular potential energy, interaction induced electric dipole moment and
polarizability surfaces of the CO–Ne van der Waals complex are calculated using coupled …
polarizability surfaces of the CO–Ne van der Waals complex are calculated using coupled …
High-resolution infrared spectroscopy of atomic bromine in solid parahydrogen and orthodeuterium
This work extends our earlier investigation of the near-infrared absorption spectroscopy of
atomic bromine (Br) trapped in solid parahydrogen (pH 2) and orthodeuterium (oD 2)[SC …
atomic bromine (Br) trapped in solid parahydrogen (pH 2) and orthodeuterium (oD 2)[SC …
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 …
LPol-n (n= ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ …