The aim of this paper is to construct the molecular extended thermodynamics for classical rarefied polyatomic gases with a new hierarchy, which absent in previous procedures moment equations. hierarchy deduced recently from limit relativistic theory moments associated Boltzmann–Chernikov equation. field equations 15 distribution function, internal degrees freedom molecule are taken into account...

Capturing electron motion in a molecule is the basis of understanding or steering chemical reactions. Nonlinear Fourier transform spectroscopy using an attosecond-pump/attosecond-probe technique is used to observe an attosecond electron wave packet in a nitrogen molecule in real time. The 500-as electronic motion between two bound electronic states in a nitrogen molecule is captured by measurin...

The most general molecular dynamic processes involve the coupled flow of both valence electronic charge and vibrational energy. Time-Resolved Photoelectron Spectroscopy (TRPES) is a powerful probe of ultrafast non-adiabatic dynamics in polyatomic molecules, as it simultaneously observes both electronic and vibrational dynamics [1]. The most detailed information, however, obtains from observing ...

Recently a new wave of interest to spectroscopy radioactive compounds has raised due successful applications the experimental ISOL/CRIS technique optical radium monofluoride molecules. This opens great prospects searches effects connected with ``new physics'' which point on deviations physical laws from those established by Standard Model elementary particles. Considerable advantages in experim...

Imaging the transient process of molecules has been a basic way to investigate photochemical reactions and dynamics. Based on laser-induced electron diffraction and partial one-dimensional molecular alignment, here we provide two effective methods for reconstructing two-dimensional structure of polyatomic molecules. We demonstrate that electron diffraction images in both scattering angles and b...

The cavity ringdown technique (CRLAS) has been employed to measure the gas phase absorption spectrum of the platinum silicide molecule in the 350 nm region. All nine of the measured rovibronic bands are assigned to a single 1 sigma-1 sigma electronic transition, with a ground state vibrational frequency of omega "e = 549.0(3) cm-1, and a bond length of r"0 = 2.069(1) angstroms. The results of...

We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential of diatomic molecules: as typical examples, we apply this method to the standard LennardJones oscillator, and to the ab-initio potential of the H2 molecule. ...

Recent theoretical progress in gas-surface reaction dynamics, a field relevant to heterogeneous catalysis, is described. One of the most fundamental reactions, the dissociative chemisorption of H2 on metal surfaces, can now be treated accurately using quantum mechanics. Density functional theory is used to compute the molecule-surface interaction, and the motion of the hydrogen atoms is simulat...

We assess the performance of colored-noise thermostats to generate quantum mechanical initial conditions for molecular dynamics simulations, in the context of infrared spectra of large polyatomic molecules. Comparison with centroid molecular dynamics simulations taken as reference shows that the method is accurate in predicting line shifts and band widths in the ionic cluster (NaCl)(32) and in ...