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Density functional theory study on the structure and vibrational spectra for 4-methyl-3-pentene-2-one

✍ Scribed by Zhengyu Zhou; Dongmei Du; Aiping Fu; Qingsen Yu


Book ID
114140914
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
97 KB
Volume
530
Category
Article
ISSN
0166-1280

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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