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Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p -Benzoquinone

✍ Scribed by Mohandas, Pothukattil; Umapathy, Siva


Book ID
120785970
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
222 KB
Volume
101
Category
Article
ISSN
1089-5639

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Density functional theory study on molec
✍ JΓ³zef S. Kwiatkowski; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 178 KB πŸ‘ 2 views

Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb