![]() We use our models to compute the molecular volume polarizability of HF confined by C 60 and obtain good agreement with experiment. We also propose an effective Hamiltonian with an adjusted rotational constant in order to quantitatively reproduce the experimental results including the splitting of the first rotational state. The form of that effective PES is additive. ![]() We propose an empirical adjustment to the PES in order to account for the experimentally observed symmetry breaking. The PES was used to calculate the rotation-translation bound states of 60, and good agreement was found relative to the available experimental data except for the splitting of the first rotational excitation levels. The DMS was also represented in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0.11 Å away from the center of the cage with an interaction energy of −6.929 kcal/mol. The size of the dipole is given by the dipole moment,, which is the product of the charge separated and the distance of separation: Qr. 9.1 FIGURE 9.9When charges Q+ and Q- are separated by a distance r, a dipoleis produced. A bond is nonpolar if the bonded atoms have equal electronegativities. The size of a dipole is measured by its dipole moment, denoted. Thus there is a direct correlation between electronegativity and bond polarity. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The dipole moments, polarizabilities, and hyperpolarizabilities of five molecules (HF, OCS, 0 3, CH3F, and CH3Cl) have been computed at their experimental. In Chapter 3, electronegativity () was defined as the ability of an atom in a molecule or an ion to attract electrons to itself. The HF and C 60 molecules are considered rigid with bond length r HF = 0.9255 Å (gas phase ground rovibrational state geometry). We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. ![]() We present a five-dimensional potential energy surface (PES) for the 60 system computed at the DF-LMP2/cc-pVTZ level of theory. ![]()
0 Comments
Leave a Reply. |