Detailed Quantummechanical Calculations of Molecular Vibration Frequencies of Benzene, Naphthalene, Anthracene and Phenanthrene. Comparison of Several Quantumchemical Methods
- 1 January 1994
- journal article
- research article
- Published by Walter de Gruyter GmbH in Zeitschrift für Physikalische Chemie
- Vol. 187 (1) , 15-32
- https://doi.org/10.1524/zpch.1994.187.part_1.015
Abstract
Article Detailed Quantummechanical Calculations of Molecular Vibration Frequencies of Benzene, Naphthalene, Anthracene and Phenanthrene. Comparison of Several Quantumchemical Methods was published on January 1, 1994 in the journal Zeitschrift für Physikalische Chemie (volume 187, issue 1).Keywords
This publication has 74 references indexed in Scilit:
- Interpretation of vibrational spectra by intensity calculations with semi-empirical methodsJournal of Molecular Structure, 1990
- Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthaleneJournal of the American Chemical Society, 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 complete CNDO force field for the in-plane vibrations of naphthaleneJournal of Molecular Structure: THEOCHEM, 1982
- 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
- Ground states of molecules. 37. MINDO/3 calculations of molecular vibration frequenciesJournal of the American Chemical Society, 1977
- Prediction of vibrational spectra by the CNDO/2 force methodJournal of Molecular Structure, 1976
- Prediction of vtbrational spectra by the CNDO/2 force methodJournal of Molecular Structure, 1976
- Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C2H6, C2H4 and C2H2Theoretical Chemistry Accounts, 1975