It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

Picosecond time-resolved IR-UV pump-probe spectroscopy has been carried out in order to elucidate vibrational energy relaxation (VER) of the NH stretching vibrations of 2-aminopyridine monomer (2AP) and dimer ((2AP)2) in supersonic beams. In bare 2AP, intramolecular vibrational energy redistribution (IVR) of the NH vibrations is described by the two bath mode model, where the initial vibrationa...

We present a first-principles study of the 2D carbonyl stretch infrared spectra of dimanganese decacarbonyl, Mn2(CO)10, and its photoproducts, Mn2(CO)9 and Mn(CO)5. The corresponding multidimensional anharmonic potential energy surfaces are computed via density functional theory up to fourth-order in the normal mode coordinates. The anharmonic shifts are computed using vibrational perturbation ...

The ground state potential energy surface of the GeC2 molecule has been investigated at highly correlated coupled cluster levels of theory. Large basis sets including diffuse functions and functions to describe core correlation effects were employed in order to predict the true equilibrium geometry for GeC2. Like the much-studied valence isoelectronic SiC2, the linear ( (), L-shaped (A8), and T...

Polarization-dependent two-dimensional infrared (2D IR) spectra of the purine and pyrimadine base vibrations of five nucleotide monophosphates (NMPs) were acquired in D(2)O at neutral pH in the frequency range 1500-1700 cm(-1). The distinctive cross-peaks between the ring deformations and carbonyl stretches of NMPs indicate that these vibrational modes are highly coupled, in contrast with the t...

Two-dimensional electronic-vibrational (2DEV) spectroscopy is an experimental technique that shows great promise in its ability to provide detailed information concerning the interactions between the electronic and vibrational degrees of freedom in molecular systems. The physical quantities 2DEV is particularly suited for measuring have not yet been fully determined, nor how these effects manif...

The vibrational energy relaxation of dissociated carbon monoxide in the heme pocket of sperm whale myoglobin has been studied using equilibrium molecular dynamics simulation and normal mode analysis methods. Molecular dynamics trajectories of solvated myoglobin were run at 300 K for both the delta- and epsilon-tautomers of the distal histidine, His64. Vibrational population relaxation times wer...

Full-dimensional multiconfiguration time-dependent Hartree (MCTDH) computations are reported for the vibrational states of the H(5)(+) and its H(4)D(+), H(3)D(2)(+), H(2)D(3)(+), HD(4)(+), D(5)(+) isotopologues employing two recent analytical potential energy surfaces of Xie et al. [J. Chem. Phys. 122, 224307 (2005)] and Aguado et al. [J. Chem. Phys. 133, 024306 (2010)]. The potential energy op...

Abstract The activation of vibrational-induced dissociation CO 2 in cold non-equilibrium plasma discharges is investigated by means a 0D self-consistent kinetic model, which, with state-to-state approach, able to calculate the vibrational distribution function (vdf) asymmetric mode levels, electron energy and corresponding impact rates. conditions for onset such are linked achievement sufficien...

The vibrational dispersion relations of porous germanium (pGe) and germanium nanowires (GeNWs) were calculated using the ab initio density functional perturbation theory with a generalized gradient approximation with norm-conserving pseudopotentials. Both pores and nanowires were modeled using the supercell technique. All of the surface dangling bonds were saturated with hydrogen atoms. To addr...