Vibrational spectra of aniline in gas phase: An ab-initio study
Keyword(s):
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.
2000 ◽
Vol 112
(3)
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pp. 1178-1191
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2019 ◽
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2012 ◽
Vol 136
(15)
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pp. 154101
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2015 ◽
Vol 93
(7)
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pp. 708-714
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2013 ◽
Vol 588
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pp. 208-214
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2000 ◽
Vol 55
(9-10)
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pp. 769-771
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2001 ◽
Vol 57
(6)
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pp. 1271-1282
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