✦ LIBER ✦

AB initio calculations of 2H and 14N quadrupolar coupling constants in hydrogen bonded dimers

✍ Scribed by Brian A. Pettitt; Russell J. Boyd; Kenneth E. Edgecombe

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 359 KB
Volume: 89
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83050-9

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✦ Synopsis

SCF MO CIICUIXIO~S at the 6.31G** level of approumauon are reporred for 'H and "N eleclrx licld gradients III HCN--HCN. HCN-HF, and CH3CN.m.HF dlmers, wth emphasis on the configurational dependence oi these quantitxs in (HCN),. In compxaon wth available experimental nuclcm qu3drupolar coupling conslants, the calcularcd values for rhe monomers and drmers ckhlbit an accuracy of = 105, which is comparable lo that of other spectroscopic parameters. The unphcauons of hydrogen bondmg for quadrupolar spin-htticc rehution T;Ltes are bnefly discussed.

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