Molecular orbital study of the hydrogen bonding of water
β Scribed by Robert Rein; George A. Clarke; Frank E. Harris
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 559 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio SCF and SCF-CI calculations with the STO-3G basis set have been performed to investigate the structures and energies of water-cytosine complexes and the intermolecular water-cytosine surface in the cytosine molecular plane. Although there are six nominal hydrogen-bonding sites in this plan
CNDO/2 molecular orbital calculations have been carried out on the hydrogen bonding of water and HF with the n-electrons of HCN, CH3CN , C2H4, C2H2 and HaCO. The dissociation energies of hydrogen bonds with the n-electrons of the triple bond are higher than those with the double bond in H2CO. In the
## Hartree-Fock theory and density functional theory were used to compute the enthalpy and entropy changes of dimerization for a number of hydrogen-bonding compounds. In Part 1, the calculational methods and procedures use for the water dimer are described, and the results obtained are compared with
## Abstract __Ab initio__ SCF calculations with the STOβ3G basis set have been performed to determine the structure and stability of a 6:1 water:uracil heptamer in which water molecules are hydrogen bonded to uracil at each of the six hydrogenβbonding sites in the uracil molecular plane. The struct