The energy and dipole-moment surfaces of the proton motion in the hydrogen-bonded formic-acid -water-formats systern are calculated using an ab initio treatment. Such a system shows a very Ia+ proton pokuizability. The charge motion proceeds step-by-step. ## Consequences regarding the charge con
โฆ LIBER โฆ
Principles of AB initio SCF calculations with minimal storage requirements
โ Scribed by J. Cioslowski
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 440 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Proton polarizability of hydrogen-bonded
โ
Johannes Fritsch; Georg Zundel; A. Hayd; M. Maurer
๐
Article
๐
1984
๐
Elsevier Science
๐
English
โ 397 KB
Dynamic NMR: comparison of the experimen
โ
V.S. Dimitrov; J.A. Ladd
๐
Article
๐
1987
๐
Elsevier Science
๐
English
โ 428 KB
Use of molecular dynamics simulations wi
โ
Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker
๐
Article
๐
1993
๐
John Wiley and Sons
๐
English
โ 757 KB
The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli