TY - JOUR TI - About diverse behavior of the molecular electric properties upon spatial confinement AU - Kozłowska, Justyna AU - Roztoczyńska, Agnieszka AU - Bartkowiak, Wojciech T2 - Chemical Physics AB - We report on the influence of spatial restriction on the static electric properties of two π –electron molecules, namely carbonyl sulfide and chloroacetylene. A two–dimensional harmonic oscillator potential has been applied in order to mimic the effect of orbital compression. All components of the studied tensorial quantities were obtained using the finite–field method. Among others, the nonmonotonic changes of the first hyperpolarizability, observed for the spatially limited OCS molecule, are described for the first time in the literature. Moreover, it has been found that upon embedding in cylindrical confining potential behavior of dipole moment is different for each of the investigated molecular systems. In order to explain the obtained diverse trends, the Hirshfeld technique as well as the concept of hyperpolarizability density has been adopted. DA - 2015/// PY - 2015 DO - 10.1016/j.chemphys.2014.12.003 DP - ScienceDirect J2 - Chem. Phys. SN - 0301-0104 UR - http://www.sciencedirect.com/science/article/pii/S0301010414003383 Y2 - 2015/01/12/15:38:33 KW - (Hyper)polarizability KW - Carbonyl sulfide KW - Chloroacetylene KW - Dipole moment KW - Hirshfeld technique KW - Hyperpolarizability density KW - Spatial confinement ER -