✦ LIBER ✦

Additional standard bond lengths for use in ab initio molecular orbital calculations of neutral species

✍ Scribed by Michael Ramek; David R. Armstrong

Book ID: 119117113
Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 303 KB
Volume: 168
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(88)80346-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Standard bond lengths for use in ab init

Standard bond lengths for use in ab initio molecular orbital calculations

✍ Stephen Marriott; Ronald D. Topsom 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 242 KB

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

An analysis of the through-bond interact

An analysis of the through-bond interaction using the localized molecular orbitals with ab initio calculations-III: Lone-pair orbital interaction in 1.4-diazabicyclo[2.2.2] octane and its model molecules

✍ Akira Imamura; Masaru Ohsaku; Kazuo Akagi 📂 Article 📅 1983 🏛 Elsevier Science 🌐 French ⚖ 508 KB

An analysis of the through-bond interact

An analysis of the through-bond interaction using the localized molecular orbitals with ab initio calculations—II : Lone-pair orbital energies in bicyclo compounds: 7-azabicyclo[2.2.1]heptane and 2-azabicyclo[2.2.2]octane, and their n-methyl derivatives

✍ Akira Imamura; Akimoto Tachibana; Masaru Ohsaku 📂 Article 📅 1981 🏛 Elsevier Science 🌐 French ⚖ 425 KB