PHENOBARBITONE

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Molecular structure and vibrational spectra of phenobaraitone by density functional theory and ab initio hartree-Fock calculations
《Frontiers of Chemistry in China》2011年第4期358-366,共9页Ruizhou ZHANG Xiaohong LI Xianzhou ZHANG 
the National Natural Science Foundation of China(Grant No.10774039);the Development Program in Science and Technology of Henan Province(No.102300410114);Henan University of Science and Technology for Young Scholars(No.2009QN0032)for their support of this work.
Quantum chemistry calculations have been performed using Gaussian03 program to compute optimized geometry,harmonic vibrational frequency along with intensities in IR and Raman spectra at RHF/6-31++G^(**)and B3LYP/6-31...
关键词：PHENOBARBITONE vibrational spectra HF ab initio calculation density functional theory(DFT) 
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