Molecular dynamics study of two-dimensional sum frequency generation spectra at vapor/water interface
- 1. Department of Applied Chemistry, Graduate School of Science and Engineering, University of Toyama, Toyama 930-8555 (Japan)
- 2. Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan and Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520 (Japan)
- 3. Molecular Spectroscopy Laboratory, RIKEN and Ultrafast Spectroscopy Research Team, RIKEN Center for Advanced Photonics (RAP), 2-1 Hirosawa, Wako 351-0198 (Japan)
Description
Two-dimensional heterodyne-detected vibrational sum frequency generation (2D HD-VSFG) spectra at vapor/water interface were studied by molecular dynamics (MD) simulation with a classical flexible and nonpolarizable model. The present model well describes the spectral diffusion of 2D infrared spectrum of bulk water as well as 2D HD-VSFG at the interface. The effect of isotopic dilution on the 2D HD-VSFG was elucidated by comparing the normal (H2O) water and HOD water. We further performed decomposition analysis of 2D HD-VSFG into the hydrogen-bonding and the dangling (or free) OH vibrations, and thereby disentangled the different spectral responses and spectral diffusion in the 2D HD-VSFG. The present MD simulation demonstrated the role of anharmonic coupling between these modes on the cross peak in the 2D HD-VSFG spectrum
Additional details
Identifiers
- DOI
- 10.1063/1.4914299;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 142
- Journal Issue
- 21
- Journal Page Range
- p. 212407-212407.13
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46121782
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- CHEMICAL BONDS; COMPARATIVE EVALUATIONS; COUPLING; DECOMPOSITION; DIFFUSION; HEAVY WATER; INFRARED SPECTRA; INTERFACES; ISOTOPE DILUTION; MOLECULAR DYNAMICS METHOD; SPECTRAL RESPONSE; TWO-DIMENSIONAL SYSTEMS; VAPORS
- Descriptors DEC
- CALCULATION METHODS; CHEMICAL REACTIONS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DEUTERIUM COMPOUNDS; EVALUATION; FLUIDS; GASES; HYDROGEN COMPOUNDS; ISOTOPE APPLICATIONS; OXYGEN COMPOUNDS; SPECTRA; TRACER TECHNIQUES; WATER
Optional Information
- Notes
- (c) 2015 AIP Publishing LLC