Open AccessVibrational spectra of aniline in gas phase: An ab-initio study
Author(s) -
S. D. S. Chauhan,
Archna Sharma,
Revati Kumar,
D.K. Kulshreshtha,
R. Gupta,
P. K. S. Chauhan,
Om Prakash Singh
Publication year - 2010
Publication title -
material science research india
Language(s) - English
Resource type - Journals
eISSN - 2394-0565
pISSN - 0973-3469
DOI - 10.13005/msri/070215
Subject(s) - basis set , aniline , ab initio , basis (linear algebra) , density functional theory , gas phase , computational chemistry , vibration , molecular vibration , phase (matter) , molecular physics , chemistry , atomic physics , materials science , physics , molecule , quantum mechanics , mathematics , geometry , organic chemistry
Vibrational frequencies of aniline in gas phase have been calculated and each of their modes of vibration assigned properly at RHF and DFT with 6-31G(d) basis set. In the present study, it has been observed that the 6-31G(d) basis set at both RHF and DFT levels of calculations provides better agreement to the experimental findings as compared to other basis sets. Simultaneously, Density functional theory is found to be superior to its counterpart Hartree Fock method .
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