𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio calculation of the deuterium quadrupole coupling in liquid water

✍ Scribed by Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

Book ID
121809808
Publisher
American Institute of Physics
Year
1992
Tongue
English
Weight
801 KB
Volume
97
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Use of molecular dynamics simulations wi
Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice
✍ Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 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

B3LYP Calculation of Deuterium Quadrupol
B3LYP Calculation of Deuterium Quadrupole Coupling Constants in Molecules
✍ William C. Bailey πŸ“‚ Article πŸ“… 1998 πŸ› Elsevier Science 🌐 English βš– 107 KB

The B3LYP/6-31G(df,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms differen