Electrooptical Properties and Molecular Polarization of Iodine, I₂

Abstract

Experimental and theoretical efforts are combined to determine a reliable value of the static dipole polarizability of I2. The experimental estimate of the mean dipole polarizability is α = 69.7 ± 1.8e 2 a 0 2 E h -1. The polarizability of the iodine atom has also been deduced from experimental measurements and is estimated at 32.9 ± 1.3e 2 a 0 2 E h -1. Accurate ab initio calculations predict α = 70.9 ± 1.4e 2 a 0 2 E h -1 and for the anisotropy Δα = 41.2 ± 0.8e 2 a 0 2 E h -1. The deformation of the iodine molecule in the presence of general static fields has been studied and analyzed.

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

“…The construction of molecule-specific, purpose-oriented basis sets for large molecular architectures or low-symmetry polyatomics is largely impractical. Nevertheless, previous work shows that for systems of reasonable size as atoms [23,53], atomic anions or cations [54,55], diatomics [56,57] and triatomics [58][59][60][61], symmetric polyatomics [62][63][64], and clusters [65][66][67][68], one can easily control the construction of the basis set in order to obtain suitable basis sets for electric property calculations.…”

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

“…Although the construction of purpose-oriented basis sets for polarizability calculations has been the object of several investigations [51][52][53][54][55], there are no reliable criteria for the choice of basis sets in theoretical predictions of electric hyperpolarizabilities. Previous experience shows that for atoms [56][57][58][59], diatomics [60][61][62], triatomics [63][64][65], and small polyatomics [66][67][68][69], it is possible to design basis sets by systematically augmenting reliable substrates of GTFs. Different strategies must be adopted in the case of clusters [70] or sequences of clusters [71][72][73][74].…”

Intermolecular polarizabilities in H2-rare-gas mixtures (H2–He, Ne, Ar, Kr, Xe): Insight from collisional isotropic spectral properties

“…[63][64][65][66] In this work, atom-specific or moleculespecific purpose-oriented basis sets are exclusively used. In previous work, it has been shown that such basis sets are easily obtained for small systems such as atoms, 67 diatomics, 65,68 triatomics, 67, 69 and small symmetrical polyatomics. 70,71 Here, only a succinct presentation of the essential characteristics of the calculations performed for the pairs H 2 -Rg (Rg = He, Ne, Ar, Kr, and Xe) is given.…”