Display options
Cite
Kaledin M, Moffitt JM, Clark CR, et al. Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2(-) and D3O2(.). J Chem Theory Comput. 2009;5(5):1328-36doi: 10.1021/ct8004485.
Kaledin, M., Moffitt, J. M., Clark, C. R., & Rizvi, F. (2009). Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2(-) and D3O2(.). Journal of chemical theory and computation, 5(5), 1328-36. https://doi.org/10.1021/ct8004485
Kaledin, Martina, et al. "Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2(-) and D3O2(.)." Journal of chemical theory and computation vol. 5,5 (2009): 1328-36. doi: https://doi.org/10.1021/ct8004485
Kaledin M, Moffitt JM, Clark CR, Rizvi F. Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2(-) and D3O2(.). J Chem Theory Comput. 2009 May 12;5(5):1328-36. doi: 10.1021/ct8004485. PMID: 26609721.
Copy Download .nbib Format: NLM
Share it on

J Chem Theory Comput. 2009 May 12;5(5):1328-36. doi: 10.1021/ct8004485.

Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2(-) and D3O2(.).

Journal of chemical theory and computation

Martina Kaledin, John M Moffitt, Craig R Clark, Fareeha Rizvi

Affiliations

  1. Chemistry and Biochemistry, Kennesaw State University, 1000 Chastain Rd., Box 1203, Kennesaw, Georgia 30144.

PMID: 26609721 DOI: 10.1021/ct8004485

Abstract

We present the infrared spectra of H3O2(-) and D3O2(-) calculated using MP2 direct molecular dynamics approach at temperatures of 100 and 300 K. The spectral peaks were assigned using the normal-mode analysis, instantaneous normal-mode analysis, isotopic substitution, polarized infrared absorptions, and analysis of the position-position correlation function. Our results predict the bridging hydrogen stretch between 600 and 900 cm(-1) and bridging hydrogen bend vibrations between 1250 and 1650 cm(-1). We also examine two DFT methods (B3PW91 and B3LYP) and report on the differences between them and the MP2 spectra.

Publication Types