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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

✍ Scribed by Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J.


Book ID
120084337
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
498 KB
Volume
98
Category
Article
ISSN
0022-3654

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Ab initio calculation of vibrational cir
✍ P.J. Stephens; C.F. Chabalowski; F.J. Devlin; K.J. Jalkanen πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 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