Ab initio study of force constants and intensities of 1,3,5-trioxane
- 31 December 1991
- journal article
- Published by Elsevier in Spectrochimica Acta Part A: Molecular Spectroscopy
- Vol. 47 (1), 75-85
- https://doi.org/10.1016/0584-8539(91)80181-h
Abstract
No abstract availableKeywords
This publication has 22 references indexed in Scilit:
- Vibrational absorption intensities in chemical analysis—II. n-alkanes, n-alkones and n-alkalsSpectrochimica Acta Part A: Molecular Spectroscopy, 1988
- Comparison of STO-3G and 3-21G ab initio harmonic force fields for ethane, propane, dimethyl ether, and cyclobutane: effects of geometry and scaling on calculated frequencies, eigenvectors, and infrared absorption intensitiesCanadian Journal of Chemistry, 1988
- 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 comparison between the predictions of vibrational transition moments and force fields using various gaussian basis setsMolecular Physics, 1979
- Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivativesJournal of the American Chemical Society, 1979
- Application of self-consistent-fieldab initiocalculations to organic moleculesMolecular Physics, 1976
- Infrared Intensity Sum Rule and Effective ChargesThe Journal of Chemical Physics, 1972
- Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic MoleculesThe Journal of Chemical Physics, 1971
- Microwave Spectrum of s-TrioxaneBulletin of the Chemical Society of Japan, 1964
- A three-dimensional refinement of crystalline structure of trioxane*Zeitschrift für Kristallographie, 1963