Search: onr:"swepub:oai:DiVA.org:uu-71520" >
A density functiona...
A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems
-
- Contreras, R (author)
- Uppsala universitet
-
- Safont, VS (author)
- Uppsala universitet
-
- Perez, P (author)
- Uppsala universitet
-
show more...
-
- Andres, J (author)
- Uppsala universitet
-
- Moliner, V (author)
- Uppsala universitet
-
- Tapia, O (author)
- Uppsala universitet
-
show less...
-
(creator_code:org_t)
- ELSEVIER SCIENCE BV, 1998
- 1998
- English.
-
In: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. - : ELSEVIER SCIENCE BV. - 0166-1280. ; 426, s. 277-288
- Related links:
-
https://urn.kb.se/re...
Abstract
Subject headings
Close
- Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN double left right arrow MNC, for M = H, Li and Na systems. A molecular similarity parame
Keyword
- isomerization reactions; density functional analysis of isomerization reactions; molecular similarity in isomerization reactions; solvent effects in isomerization reactions; INHOMOGENEOUS ELECTRON-GAS; CORRELATION-ENERGY; ACTIVATION HARDNESS; AB-INITIO; E
Publication and Content Type
- vet (subject category)
- art (subject category)
Find in a library
To the university's database