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Ab initio crystal orbital study of HCN linear chain

✍ Scribed by M. Kertész; J. Koller; A. Ažman

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
266 KB
Volume
41
Category
Article
ISSN
0009-2614

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✦ Synopsis

The energy band structure of an infinite hydrogen cyanide chain is calculated within the Hartree-Fock scheme for solids in the linear combination of atomic orbitals form using the STO-3G basis set. The hydrogen bond stabilization energy is 9.76 kcaI/moI for the most stable proton position considered. The charge distribution differs strongly from that of smaI1 clusters.

Consider@

infiiite hydrogen bonded systems we wish (also see ref.

[I] ) to get insight into the "coIlective nature" of the hydrogen bond. Apparently the ab initio Hartree-Fock (HF) crystal orbital (CO) method

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