Energetic materials store a large amount of chemical energy that can be readily converted into mechanical energy via decomposition. A number of different ignition processes such as sparks, shocks, heat, or arcs can initiate the excited electronic state decomposition of energetic materials. Experiments have demonstrated the essential role of excited electronic state decomposition in the energy c...

A common way to evaluate electronic integrals for polyatomic molecules is use Becke’s partitioning scheme (Becke and Chem, 1988) in conjunction with overlapping grids centered at each atomic site. The Becke was designed integrands that fall off rapidly large distances, such as those approximating bound states. When applied states the continuum, however, exhibits slow convergence it highly redun...

Doppler-free spectra of two vibronic bands in the Ä (IB 3u ).-X (lAg) transition of the photochemically instable s-tetrazine (H2C2N4 ) are presented. For the first time saturation spectroscopy is successfully applied to a large polyatomic molecule. Photochemical decomposition of s-tetrazine molecules takes place after excitation and prevents the molecule from returning to the ground state by ra...

This paper aims to introduce readers with backgrounds in classical molecular dynamics to some ideas in geometric mechanics that may be useful. This is done through some simple but specific examples: (i) the separation of the rotational and internal energies in an arbitrarily floppy N-body system and (ii) the reduction of the phase space accompanying the change from the laboratory coordinate sys...

FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange. and polarisation. The electrostatic te...