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Ab initio calculation of magnetic circular dichroism

✍ Scribed by Thomas Kjærgaard; Sonia Coriani; Kenneth Ruud


Book ID
112232639
Publisher
Wiley (John Wiley & Sons)
Year
2012
Tongue
English
Weight
304 KB
Volume
2
Category
Article
ISSN
1759-0876

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Ab initio derivative calculation of vibr
✍ Keiji Morokuma; Hiromu Sugeta 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 303 KB

The recent formalism of Stephens for the calculation of rotational strength in vibrational circular dichroism has been implemented, exploiting the analytical derivative technique for ab initio Hartree-Fock wavefunctions.

Ab initio calculation of vibrational cir
✍ P.J. Stephens; C.F. Chabalowski; F.J. Devlin; K.J. Jalkanen 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 890 KB

Ah!?trrct Ab initio calculations of the vibrational circular dichroism (VCD) spectra of 2,3-trans-d+xirane (1 ), 1,2-trans-da-cyclopropane (2), l-'3C-1,2,3-anti-d3-cyclopropane (3), and propylene oxide (4) based on [ %4p2d/3s2p] MP2 harmonic force fields are reported. The results are in perfect qual