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SCF—MO calculations of the bond lengths in trans-butadiene and its ions

✍ Scribed by A. Hinchliffe

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
144 KB
Volume
29
Category
Article
ISSN
0022-2860

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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 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 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