Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

ABSTRACT: Linear and two-dimensional infrared (IR) spectroscopy of site-specific probe molecules provides an opportunity to gain a molecular-level understanding of the local hydrogen-bonding network, conformational dynamics, and long-range electrostatic interactions in condensed-phase and biological systems. A challenge in computation is to determine the time-dependent vibrational frequencies that incorporate explicitly both nuclear quantum effects of vibrational motions and an electronic structural representation of the potential energy surface. In this paper, a nuclear quantum vibrational perturbation (QVP) method is described for efficiently determining the instantaneous vibrational frequency of a chromophore in molecular dynamics simulations. Computational efficiency is achieved through the use

SUBMITTER: Xue RJ 

PROVIDER: S-EPMC5793873 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature