| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383214 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Derived Raman spectra of cyclic and acyclic organic chemicals. ⺠Theoretically calculated vibrational wavenumbers with the B3LYP method using the 6-31+G(2df,p) basis set. ⺠Applied the combination and prediction spectrum method (CPSM) to hydroxymethyl furfural and levulinic acid. ⺠Demonstrated that CPSM is a feasible method for predicting vibrational spectra of complex molecules.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Taejin Kim, Rajeev S. Assary, Christopher L. Marshall, David J. Gosztola, Larry A. Curtiss, Peter C. Stair,