We combine classical molecular dynamics simulations and quantum density functional theory calculations to study the temperature effects on the electron affinity of the water octamer. The atomistic simulations provide a sample of the cluster's conformations as a function of the temperature, on which the density functional calculations are carried on. As the temperature increases, the cluster und...

The numerical accuracy of linear scaling semiempirical methods LocalSCF and MOZYME is analyzed in comparison to conventional matrix diagonalization with respect to a variety of molecular properties including conformational energy, dipole moment, atomic charges, and bond orders. Major semiempirical MNDO, AM1, PM3, and PM5 Hamiltonians were considered in the study. As the numerical tests demonstr...

The static dipole polarizabibility for the 1sσ electron state of the H + 2 hydrogen molecular ion is calculated within Born-Oppenheimer approximation. The variational expansion with randomly chosen exponents has been used for numerical studies. The results obtained for the dipole po-larizability are accurate to the nine digits.

Molecular dynamics simulations of the response to oscillating electric field elicited from an altitudinal dipolar molecular rotor mounted on the Au(111) surface and previously studied experimentally in static fields show unidirectional rotation in one of the three pairs of conformational enantiomers. The simulations are based on the universal force field and take into account electronic frictio...

The collective excitation of hybrid atomic-molecular condensate are studied using variational method. The dipole response of the system is studied in detail. We found that the out-of-phase dipole oscillation frequency increasing slowly with the detuning parameter and is only few times large than the trap frequency making the experimental observation of this mode of vibration feasible.

For the water molecule, the dipole is the first nonzero multipole moment; it represents the polarity of the molecule and has been widely used in describing solvation behavior. A rather wide range of theoretically determined values for the total molecular dipole moment of water in condensed phases has been reported in the literature. This paper describes a means by which the average total dipole...

We quantitatively interpret the recently discovered intriguing phenomenon related to resonance Hyper-Raman (HR) scattering. In resonance HR spectra of all-trans-β-carotene (β-carotene) in solution, vibrations of proximate solvent molecules are observed concomitantly with the solute β-carotene HR bands. It has been shown that these solvent bands are subject to marked intensity enhancements by mo...

The interactions between nanoparticles in high-temperature vapor-synthesis environments have important implications on their self-assembly into specific structures. We apply classical molecular dynamics (MD) simulations, with the Matsui-Akaogi interatomic potential, to study the interaction forces and the resulting dynamics between pairs of cooriented and counteroriented charge-neutral TiO2 ana...

By utilizing single-molecule defocused wide-field fluorescence microscopy, we have investigated the molecular structural properties such as transition dipole moment orientations and the angular relationship among chromophores, as well as structural distortions and flexibilities depending on the ring size, in a series of cyclic porphyrin arrays bearing close likeness in overall architectures to ...

In pushÈpull organic molecules of interest in quadratic nonlinear optical (NLO) applications, the major hyperpolarisability component usually lies along the dipole axis. Most of these molecules crystallise with the dipole moment vectors of near neighbors aligned antiparallel, leading to near-cancellation of their hyperpolarisability tensor components and poor bulk NLO response. Appropriate desi...