We present ab initio calculations of both the dipole and quadrupole polarizabilities within the framework of the relativistic coupled-cluster theory. We directly solve the first order perturbed equation arising from a general one-electron perturbation, thereby avoiding an explicit summation over intermediate states. This method can be applied to a wide range of problems including the high preci...

Negative ion photoelectron spectra are reported for the heteronuclear alkali dimer and trimer anions, NaK-, KRb-, KCs-, RbCs-, Na$-, and KzCsat 488 nm. In addition to assigning all ofthe electronic transitions observed in the mixed dimer anion spectra, vertical detachment energies, adiabatic electron affmities, and dimer anion dissociation energies have also been determined. A linear correlatio...

For all microhelices on aromatic rings of inherently chiral calix[4]arene, an expression was derived from one approximation and one hypothesis on the basis of the electron-on-a-helix model of Tinoco and Woody as follows: 1/E = μ(H - KΔα2), where μ = 1 for the right-handed microhelix and μ = -1 for the left-handed microhelix; and H and K are constant and greater than zero. The expression correla...

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...

We report the results of the working group on “Pion (Kaon) and Sigma Polarizabilities”. Interesting possibilities to measure these polarizabilities include the radiative pion photoproduction in the MAMI experiment at Mainz, as well as at the GRAAL facility (actually the latter is being considered for an experimental determination of the pion polarizabilities here for the first time), the experi...

Positron binding to molecules is compared to the analogous electron-molecule bound states. For both, the bound lepton density is diffuse and remains outside the valence shell. Positron binding energies are found to be one to two orders of magnitude larger than those of the negative ions due to two effects: the orientation of the molecular dipole moment allows the positron to approach it more cl...

We present a study on the electronic structure of a biology-inspired molecular triad which shows promises in replicating photosynthesis process in the laboratory. The triad contains three different units--C60, porphyrin, and beta-carotenoid. We present its geometrical and electronic structure, dipole moments, optical absorption spectrum, and polarizability calculated with an all-electron densit...

The histamine H3 receptor binding affinities of cyclohexylamine derivatives has been analysed with the topological and molecular features from Dragon software. Analysis structural in conjunction biological endpoints combinatorial protocol multiple linear regression (CP-MLR) led to identification 26 descriptors for modelling activity. study clearly suggested role atomic properties such as mass, ...