Ab initio studies on hydrogen-bonded clusters. I. Linear and cyclic oligomers of hydrogen cyanide
โ Scribed by Manfred Kofranek; Alfred Karpfen; Hans Lischka
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 1009 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
Large-scale ab initio calculations ltavc been lxrfornted on cyclic and openchain trimers of ltydro~cn fluoride iacludin: p.utLl geometry optimization. The cyclic trimcr turned out to be more stdblc by = Z hcal/molc. llquilibrimn \_ccometrics and hydropen bond energies are compared with corresponding
The additional energy stabilization due to cooperative effects was calculated in extended hydrogen bonded systems O-H..\*O-H.-.O-H with unidirectional (homodromic) orientation of the 0-H groups. A b initio restricted Hartree Fock, MP2 and MP3 calculations with geometry optimization and BSSE correcti