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Ab initio derivative calculation of vibrational circular dichroism

โœ Scribed by Keiji Morokuma; Hiromu Sugeta

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
303 KB
Volume
134
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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.

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## Abstract Variations in the structure of d(GGGA)~5~ oligonucleotide in the presence of Li^+^, Na^+^, and K^+^ ions and its temperature stability were studied using electronic and vibrational circular dichroism, IR absorption, and ab initio calculations with the Becke 3โ€Leeโ€Yangโ€Parr functional at