A comparison of theoretical models for anomalous water
โ Scribed by Leland C Allen; Peter A Kollman
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 677 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0021-9797
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๐ SIMILAR VOLUMES
In this work, we examine several continuum models for estimating the free energy of solvation. We find statistically that the best overall one-parameter fit depends only on whether there is a hydrogen bond or not. Within the non-hydrogen-bonded set of molecules, a three-parameter fit including molec
Rcccivcd 23 Dcccmbcr 1981; in final form 23 rcbruary I982 Ab initlo and lNDO/S ~~lculal~ons WAC carried OUI on borazinc and the boraunc radical ation. ~hc rust three bands of the photoclcctron Spectra arc Well predicted from the molecular orbllnl struclurc of the nculra1,dlscrcp.mc~e.s for the In&r-