Article ID Journal Published Year Pages File Type
10564663 Vibrational Spectroscopy 2005 9 Pages PDF
Abstract
The vibrational wavenumbers and force constants were calculated for the formic acid as monomer, cyclic dimer and open dimer, using DFT techniques. The existing experimental data and assignments for the monomer and cyclic dimer were confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanics force fields for the three chemical species.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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