INVESTIGADORES
GOMEZ MARIGLIANO Ana Clelia
artículos
Título:
The vibrational properties of formic acid as monomer and dimer: a DFT Study.
Autor/es:
LIS FERNANDEZ DE SOLER; GÓMEZ MARIGLIANO, ANA CLELIA; EDUARDO LELIO VARETTI
Revista:
VIBRATIONAL SPECTROSCOPY
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2005 vol. 37 p. 179 - 187
ISSN:
0924-2031
Resumen:
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.
