Calculation of radial distribution functions for molecules in excited vibrational states

Single-reference ab initio methods for the calculation of excited states of large molecules.

Radial Excited States for Heavy Quark Systems in NRQCD

Following the Non-Relativistic QCD approach we use a gauge invariant smearing method with factorization to measure the excitation energies for a heavy QQ̄ system on a 243×48 lattice at β = 6.2. The results come from averaging over an ensemble of 60 QCD configurations. In order to enhance the signal from each configuration we use wall sources for quark propagators. The quark Hamiltonian contains ...

Accidental vibrational degeneracy in vibrational excited states observed with ultrafast two-dimensional IR vibrational echo spectroscopy.

The coupling between the OD stretch v=2 level and benzene-ring modes in 2-methoxyphenol-OD (hydroxyl H replaced by D) is observed with ultrafast two-dimensional (2D) IR vibrational echo spectroscopy. Because of this coupling, the 1-2 transition peak in the 2D spectrum is split into a doublet with peaks of approximately equal amplitudes. Several molecules and solvents were used to study this phe...

Calculation of anharmonic vibrational spectroscopy of small biological molecules

R. B. Gerber,* B. Brauer, S. K. Gregurick and G. M. Chaban Department of Physical Chemistry and Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel Department of Chemistry, University of California, Irvine, CA 92697, USA Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 20215, USA NASA Ames Research Center, Moffet Field, CA...

POLYANA - A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the w...