Theoretical prediction of vibrational spectra: the harmonic force field and the vibrational spectrum of 4-methylpyridine
- 1 January 1986
- journal article
- Published by Elsevier in Tetrahedron
- Vol. 42 (5) , 1265-1274
- https://doi.org/10.1016/s0040-4020(01)87345-2
Abstract
No abstract availableThis publication has 15 references indexed in Scilit:
- Theoretical prediction of vibrational spectraMolecular Physics, 1985
- Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridineJournal of the American Chemical Society, 1984
- Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethyleneJournal of the American Chemical Society, 1983
- A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3The Journal of Chemical Physics, 1983
- Methylpyridines: Vibrational assignments and an approximate force fieldSpectrochimica Acta Part A: Molecular Spectroscopy, 1983
- Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and a b i n i t i o quantum chemical informationThe Journal of Chemical Physics, 1981
- Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivativesJournal of the American Chemical Society, 1979
- An efficient ab initio gradient programTheoretical Chemistry Accounts, 1979
- Vibrational spectra of monosubstituted pyridinesSpectrochimica Acta, 1963
- Spectroscopic and thermodynamic studies of pyridine compounds. Part 1.—Infra-red and Raman spectra of pyridine and the α-, β- and γ-picolinesTransactions of the Faraday Society, 1957