Potential energy functions (PEFs) of the X (1)A(') and A (1)A(") states of HSiF have been computed using the coupled-cluster single-double plus perturbative triple excitations and complete-active-space self-consistent-field multireference internally contracted configuration interaction methods, respectively, employing augmented correlation-consistent polarized-valence quadruple-zeta basis sets....

The anomalous thermodynamic properties of glasses remain incompletely understood, notably the anomalous peak in the heat capacity at low temperatures; it is believed to be due to an excess of low-frequency vibrational modes and a manifestation of the structural disorder in these systems. We study the thermodynamics and vibrational dynamics of colloidal glasses and (defected) crystals. The exper...

We investigate the high-frequency behavior of the density of vibrational states in three-dimensional elasticity theory with spatially fluctuating elastic moduli. At frequencies well above the mobility edge, instanton solutions yield an exponentially decaying density of states. The instanton solutions describe excitations, which become localized due to the disorder-induced fluctuations, which lo...

The properties of collective I π =1 + states in double even semi-magic nucleus 140 Ce are investigated in random phase approximation (RPA). The calculation of the B(M1) strength, elastic γ-scattering cross section σ γ (ω) and γ-decay width Γ γ (ω i) show that in 140 Ce the isovector spin-spin interactions concentrate the main strength of M1 transition at energy 7.89 MeV where the isovector spin...

The vibrational bound states of the He(2)Ne(+) complex have been determined using a potential energy surface previously published by Seong et al. [J. Chem. Phys. 2004, 120, 7456]. The calculation was performed by sequential diagonalization-truncation techniques in a discrete variable representation using Radau hyperspherical coordinates. There are 52 bound levels. The ground state has an energy...

We propose a scheme to generate superpositions of coherent states for the vibrational motion of a laser cooled trapped-ion. It is based on the interaction with a standing wave making use of the counter-rotating terms, i.e. not applying the rotating wave approximation. We also show that the same scheme can be exploited for quantum state measurement, i.e. with the same scheme non-classical states...

Vibrational modes and their interactions affect numerous physical processes in condensed-matter systems. In the present work, hydrogen vibrations in Se-doped AlSb were investigated with first-principles calculations. Vibrational frequencies were calculated for the longitudinal, transverse, wag (bending), and stretch modes of the Al-H complex. The Al-H stretch mode interacts with a combination m...

Single 4,7,12,15-tetrakis[2.2]paracyclophane were deposited on NiAl(110) surface at 11 K. Two adsorbed species with large and small conductivities were detected by the scanning tunneling microscope (STM). Their vibrational properties were investigated by inelastic electron tunneling spectroscopy (IETS) with the STM. Five vibrational modes were observed for the species with the larger conductivi...

In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found...

Nonadiabatic interactions in the NeICI van der Waals complex have been explored in the lowest energy triad ofICI ion-pair states (~39 000 cm-I). Dispersed fluorescence measurements reveal emission characteristic of multiple ion-pair electronic states, with the relative contributions from the E(0 +), P(1), and D I (2) states changing with the initial ICI vibrational excitation (VICI)' Emission d...