Structure and Properties of Benzene-Containing Molecular Clusters: Nonempirical ab Initio Calculations and Experiments

Solvation Ultrafast Dynamics of Reactions. 14. Molecular Dynamics and ab Initio Studies of Charge-Transfer Reactions of Iodine in Benzene Clusters

“…Since entirely different sets of basis functions were used to represent the atoms involved, it is likely to be explicable only in a qualitative sense. Both Chalasinski et al 32 and Hobza et al 33 have written reviews of the considerations, particularly in choice of basis set, that must be made when doing ab initio calculations on benzenecontaining van der Waals clusters.…”

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

“…33,46,55 Extensive researches for organic molecules suggest that the improvement of basisset is usually more important than the electronic correlation effect for accurate calculations of NLO properties. 46,56,57 Analyzing the values in Table 4 it can be noted that the inclusion of diffuse functions on the 6-31G(d) basis set in the calculations leads to larger hyperpolarizabilities as well as dipole moments. For the and around 10% for Zn 2+ complex, with the addition of diffuse functions.…”

Potential energy surface and spectroscopy of clusters of rare-gas atoms with cyclopropane

“…15,16,19 Ab initio data have been fitted with some analytic functions in order to provide a whole PES to be used in spectra simulations. 15 Although the accuracy of these calculations is not enough to reproduce high resolution microwave spectra on these systems, they can provide a way to check the analytic functional forms used to produce empirical PES.…”

“…15,16,19 Ab initio data have been fitted with some analytic functions in order to provide a whole PES to be used in spectra simulations. 15 Although the accuracy of these calculations is not enough to reproduce high resolution microwave spectra on these systems, they can provide a way to check the analytic functional forms used to produce empirical PES. The commonly used form, based on a superposition of pairwise Lennard-Jones potentials 11,12,17 between the rare-gas atom and each of the atoms of benzene, is able to fit the ab initio points in the region of the well but fails to reproduce the configurations in which the rare-gas atom is in the plane of the aromatic ring.…”

“…9,10 Benzene is a prototype of aromatic systems, and because of its simplicity and high symmetry, its complexes with raregas atoms have been well studied theoretically. [11][12][13][14][15][16][17][18][19] One of the most interesting aspects of such theoretical studies is the determination of potential energy surfaces ͑PES͒ describing the van der Waals interaction. Recently, realistic PES's have been empirically obtained from microwave data.…”