𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

✍ Scribed by Miquel Torrent-Sucarrat; Miquel Duran; Josep M. Luis; Miquel Solà


Book ID
110644332
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
2005
Tongue
English
Weight
58 KB
Volume
117
Category
Article
ISSN
0253-4134

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Extended basis set calculations of the i
✍ Sl̵womir M. Cybulski 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 577 KB

Second-order Moller-Plesset calculations employing large basis sets which include bond functions are presented for (NH,)2. The H-bonded structure is found to be more stable than a cyclic configuration. The nuclear quadrupole wupling constants for the r4N nuclei are shown to be sensitive to rotationa