## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistries—HF, MP2, and several density functionals paired with the 6‐3
✦ LIBER ✦
Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O·H2O
✍ Scribed by Anna L. Garden; Lauri Halonen; Henrik G. Kjaergaard
- Book ID
- 113555004
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 526 KB
- Volume
- 513
- Category
- Article
- ISSN
- 0009-2614
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