Detailed Quantummechanical Calculations of Molecular Vibration Frequencies of Benzene, Naphthalene, Anthracene and Phenanthrene. Comparison of Several Quantumchemical Methods-Reference-Cited by-同舟云学术

Detailed Quantummechanical Calculations of Molecular Vibration Frequencies of Benzene, Naphthalene, Anthracene and Phenanthrene. Comparison of Several Quantumchemical Methods

Published:1994-01-01 Issue:1 Volume:187 Page:15-32
ISSN:2196-7156
Container-title:Zeitschrift für Physikalische Chemie
language:en
Short-container-title:

Author:

Cebe Emine,Grampp Günter

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry

Link

https://www.degruyter.com/document/doi/10.1524/zpch.1994.187.Part_1.015/pdf

Reference83 articles.

1. 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 ethylene

2. Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental andabinitioquantum chemical information

3. Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine

4. Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene

5. Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C2H6, C2H4 and C2H2

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