Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

1996/04/01 by J.R. Cheeseman, James R. Cheeseman, Michael J. Frisch +5 · 454 citations
Chemistry · Mathematics · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Atomic orbital #Atomic physics #Basis (linear algebra) #Basis set #Chemistry #Computational chemistry #Density functional theory #Geometry #Hybrid functional #Mathematics #Molecular physics #Molecular spectroscopy and chirality #Physics #Quantum mechanics #Thermodynamics #Yield (engineering)

paper · doi:10.1016/0009-2614(96)00154-6

published in Chemical Physics Letters 252(3-4), 211-220 (Elsevier BV)

openalex publication_date 1996/04/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

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