On the proton field gradient of ice Ih

✍ Scribed by Ernest R. Davidson; Keiji Morokuma

• Book ID: 103023742
• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 390 KB
• Volume: 111
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(84)80428-5

✦ Synopsis

Ab initio calcuhtions of the tieId gradient at the proton in ice fir are discussed. The major factor ca~&r; the observed reduction from the gas phase is the l~n~t~cnin~ of the OH bond in ice. A secondary factor is the ekctrosratic and throughbond effect of the hydrogen bond.

The best estimate [ I,?] of the electric field gradient for ice Ih comes from the NQR value for e2qQ/h of 213.9 kHz at 77 K for the deuteron in an HDO molecule surrounded predominantly by HZ0 molecules. Using the best estimate {3] of e, 0.002860 barn, this ' Note this paper gives 0.998 A for the OH bond length while 0.988 A is-intended.