TY - JOUR
T1 - Decomposition of Molecular Motions into Translational, Rotational, and Intramolecular Parts by a Projection Operator Technique
AU - F. Y. Hansen & H. Taub
JO - Communications in Computational Physics
VL - 2
SP - 231
EP - 246
PY - 2009
DA - 2009/06
SN - 6
DO - http://doi.org/
UR - https://global-sci.org/intro/article_detail/cicp/7678.html
KW - 
AB - <p style="text-align: justify;">The motion of the atoms in a molecule may be described as a superposition
of translational motion of the molecular center-of-mass, rotational motion about the
principal molecular axes, and an intramolecular motion that may be associated with
vibrations and librations as well as molecular conformational changes. We have constructed
projection operators that use the atomic coordinates and velocities at any two
times, t=0 and a later time t, to determine the molecular center-of-mass, rotational, and
intramolecular motions in a molecular dynamics simulation. This model-independent
technique facilitates characterization of the atomic motions within a system of complex
molecules and is important for the interpretation of experiments that rely on time correlation
functions of atomic and molecular positions and velocities. The application
of the projection operator technique is illustrated for the inelastic neutron scattering
functions and for the translational and rotational velocity autocorrelation functions.</p>