Work

An instantaneous normal mode theory of condensed phase absorption: the vibrational spectrum of condensed CS2 from boiling to freezing

Year: 1998

Type: article

Abstract: An instantaneous normal mode (INM) theory of condensed phase absorption is applied to determine the infrared spectrum of condensed phase carbon disulfide (CS2). State points with pressures from 100 kPa (near boiling) to 1.16 GPa (near freezing) are considered, and excellent agreement with time correlation function (TCF) and experimental results is demonstrated. The INM theory includes an approximate treatment of the imaginary INM absorption, and reproduces the Fourier transform of the full system dipole–dipole TCF. The INM formalism also allows for more flexibility in calculating the spectrum, and is far less computationally demanding.

Source: Chemical Physics Letters

DOI: 10.1016/s0009-2614(98)01049-5

Authors: Preston B. Moore, Xingdong Ji, Heather Ahlborn, Brian Space

Institutions: University of Pennsylvania, Duquesne University

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,270

Funder: Division of Chemistry