Non-linearity of the cooperativity effects in hydrogen bond complexes involving hydrogen halides in solid argon
β Scribed by Th. Zeegers-Huyskens
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 721 KB
- Volume
- 297
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
The response of a hydrogen-bonded formamide-ammonia complex to an approaching water molecule has been studied by means of ab initio SCF molecular-orbital calculations. Depending on the site of interaction, the major hydrogen bond in the formamide-ammonia system undergoes modifications ranging from s
## Abstract __The lithiumβ and hydrogenβbonded complex of HLiο£ΏNCHο£ΏNCH is studied with ab initio calculations. The optimized structure, vibrational frequencies, and binding energy are calculated at the MP2 level with 6β311++G(2d,2p) basis set. The interplay between lithium bonding and hydrogen bondi
Ab initio SCF calculations with the STO-3G basis set have been performed to investigate substituent effects on the structures and stabilization energies of water4-R-pyrimidine complexes, with R including CH3, NH2, OH, F, CzH3, CHO, and CN. Except for the cyclic water:4-aminopyrimidine complex hydrog