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Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

โœ Scribed by Boyarkin, Oleg V.; Koshelev, Maxim A.; Aseev, Oleg; Maksyutenko, Pavel; Rizzo, Thomas R.; Zobov, Nikolay F.; Lodi, Lorenzo; Tennyson, Jonathan; Polyansky, Oleg L.


Book ID
122203796
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
514 KB
Volume
568-569
Category
Article
ISSN
0009-2614

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Calculation of bond dissociation energie
โœ Branko S. Jursic; Robin M. Martin ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 475 KB ๐Ÿ‘ 2 views

Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to