Premium
Cover Image, Volume 115, Issue 11
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24923
Subject(s) - dipole , cover (algebra) , semiclassical physics , computer science , quantum , theoretical physics , physics , statistical physics , quantum mechanics , mechanical engineering , engineering
The cover shows a snapshot of the collective dipole moment of liquid water (216 water molecules in a box with the periodic boundary condition). Its correlation function is related to the IR spectrum. Jian Liu (DOI: 10.1002/qua.24872 ) reports that most dynamical properties in molecular processes can be expressed in terms of thermal correlation functions. The linearized semiclassical initial value representation (LSC‐IVR) offers an approach to include quantum effects with classical trajectories. This article focuses on two methods for implementing the LSC‐IVR which are in principle feasible to combine with general force fields or even ab initio electronic structure methods to quantitatively study quantum dynamical effects in various molecular processes.