Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

2000 ◽  
Vol 112 (3) ◽  
pp. 1178-1191 ◽  
Author(s):  
G. Scalmani ◽  
J. L. Brédas ◽  
V. Barone
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Structure ◽  
Density Functional ◽  
Ab Initio Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hartree Fock ◽  
Gas Phase Structure

scholarly journals Vibrational spectra of aniline in gas phase: An ab-initio study

2010 ◽  
Vol 7 (2) ◽  
pp. 449-455
Author(s):  
S. D. S. Chauhan ◽  
A.K. Sharma ◽  
R. Kumar ◽  
D. Kulshreshtha ◽  
R. Gupta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Basis Set ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Hartree Fock ◽  
Modes Of Vibration ◽  
Experimental Findings

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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