𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Matrix Isolation and Ab Initio Study of the Hydrogen-Bonded H2O2–CO Complex

✍ Scribed by Jan Lundell; Santtu Jolkkonen; Leonid Khriachtchev; Mika Pettersson; Markku Räsänen


Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
129 KB
Volume
7
Category
Article
ISSN
0947-6539

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


High-levelab initio versus DFT calculati
✍ Gonz�lez, Leticia; M�, Otilia; Y��ez, Manuel 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 199 KB

The performance of B-LYP, B-P86, B3-LYP, B3-P86, and B3-PW91 density functionals to describe multiple hydrogen bond systems was studied. For this purpose we have chosen the dimers of hydrogen peroxide and the hydrogen peroxide᎐water complexes. The geometries and vibrational frequencies Ž . obtained

Ab initio study of the reaction of CHO+
✍ L�pez, R.; Del R�o, E.; Men�ndez, M. I.; Sordo, T. L. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 352 KB 👁 1 views

An MP4 full,SDTQ r6-311qqG d,p rrMP2 full r6-311qq Ž . G d,p ab initio study was performed of the reactions of formyl and isoformyl cations with H O and NH , which play an important role in flame and 2 3 interstellar chemistries. Two different confluent channels were located leading to CO q H O q r

Ab initio study on the reaction of Sc+ +
✍ Song Ye; Nanhua Shi; Jianhua Huang; Shushan Dai 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 161 KB 👁 1 views

Ž 3 . Ž 1 . An ab initio study on the reaction of the ground state D and the excited state D of Sc q with methane was performed. Reaction channels on the singlet and triplet potential Ž . surface PES and the reaction mechanism are examined and discussed. Three regions of the potential surface was st

Toward a general theory of hydrogen bond
✍ Ryan M. Minikis; Jan H. Jensen 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 423 KB 👁 1 views

The method of localized charge distributions is used to analyze the difference in hydrogen-bond strength between H O иии HOH and H O иии HF in terms of 2 2 the competition between the electronic kinetic energy and the potential energy. The main source of the difference is a relatively larger decrea