Some applications of ab initio calculations in molecular spectroscopy
Author:
Publisher
Elsevier BV
Subject
Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry
Reference13 articles.
1. Rotational Isomerism and Microwave Spectroscopy. III. The Microwave Spectrum of 3‐Fluoropropene
2. Microwave spectrum, structure, dipole moment, and internal rotation of fluoromethyl methyl ether
3. Structures of the gauche conformers of somE substituted dimethyl ethers. Effect of adjacent atom lone pairs on methyl group asymmetry
4. Vibrational spectra, isolated CH stretching frequencies and CH bond lengths in CH3OCH2X compounds (XF, Cl, Br, I)
5. Conformational stability of the haloacetyl halides
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1. Conformational Stability of 3-Fluoropropene: A Challenging Problem for Both Theory and Experiment;The Journal of Physical Chemistry A;2002-03-15
2. Experimental and theoretical vibrational study of bis(N,N-dimethylthiocarbamoylthio)acetic acid;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2001-05
3. N-Propionyl-1,2-benzisoselenazol-3(2H)-one;Acta Crystallographica Section C Crystal Structure Communications;2000-11-15
4. Structure and conformational stability of CH2CHCH2X (X=F, Cl and Br) molecules—post Hartree–Fock and density functional theory methods;Journal of Molecular Structure: THEOCHEM;2000-07
5. Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph–SO 3 torsion of benzenesulfonate anion;Journal of Molecular Structure;2000-06
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