Cold molecules promise to reveal a rich set of novel collision dynamics in the low-energy regime. By combining for the first time the techniques of Stark deceleration, magnetic trapping, and cryogenic buffer gas cooling, we present the first experimental observation of cold collisions between two different species of state-selected neutral polar molecules. This has enabled an absolute measureme...

Lattice thermal motion is of great importance because it has a significant effect on molecule activation on metal surfaces. Here, we present an in-depth quantum dynamics study of lattice thermal motion for methane dissociation on some static distorted Ni(111) surfaces based on an accurate, fourteen-dimensional potential energy surface fitted to ∼10(5)ab initio energy points. Our study reproduce...

We present an efficient method for the simulation of time-resolved photoelectron imaging (TRPEI) spectra in polyatomic molecules. Our approach combines trajectory-based molecular dynamics that account for non-adiabatic effects using surface hopping, with an approximate treatment of the photoionization process using Dyson orbitals as initial and Coulomb waves as final electron states. The method...

The shock structure in a binary mixture of polyatomic Eulerian gases with different degrees freedom molecule is studied based on the multi-temperature model rational extended thermodynamics. Since system field equations hyperbolic, shock-structure solution not always regular, and discontinuous parts (sub-shocks) can be formed. For given values mass ratio specific heats constituents, we identify...

Rapid semiquantitative elemental screening of pharmaceutical samples is described using the Agilent 7500ce ICP-MS with helium as collision gas. Polyatomic interferences are eliminated in the He pressurized cell, enabling rapid elemental profiling of pharmaceutical tablets for screening purposes. Elements which normally suffer from polyatomic interferences have been included in the semiquantitat...

Fluorocarbon plasmas are widely used to chemically modify surfaces and deposit thin films. The deposition of mass selected fluorocarbon ions is useful for isolating the effects specific to polyatomic ions. In this study, the detailed chemical modifications that result from the deposition of beams of polyatomic fluorocarbon ions (C3F5 + and CF3 ) on polystyrene surfaces at experimental fluxes ar...

The derivation of the celebrated Boltzmann equations relies heavily on the assumption that the gas consists of monatomic particles, which is not the case for most of the realistic gases. Efforts to derive Boltzmann type kinetic models soon confront with the difficulty that it is virtually impossible to write the pre and post collision velocities in an explicit form, since polyatomic molecules c...

Tunneling phenomenon is well recognized as one of the most important quantum mechanical effects from the dawn of quantum mechanics, and it actually plays crucial role in all branches of science from elementary particle physics to biology. In this work, we consider one of the basic phenomena: tunneling splitting in multi-dimensional double well potential and present a canonically invariant insta...

Two distinct hydrogen-bonding modes, end-on and end-to-end coordination, have been observed in the complexation between macrocycles and polyatomic anions such as azide and oxoanions.