Topological Bifurcation Analysis: Electronic Structure of CH
- 17 October 1997
- journal article
- research article
- Published by Wiley in Angewandte Chemie International Edition
- Vol. 36 (19) , 2077-2080
Abstract
Chemical bonds in highly fluxional molecules—are such description useful? Results of fully quantum‐mechanical calculations together with a novel analysis of the electron localization functions (ELF) of the protonated methane molecule CHgive a positive answer to this question. The concept of three‐center, two‐electron bonding is impressively supported by this method.Keywords
This publication has 22 references indexed in Scilit:
- Topological analysis of the electron localization function applied to delocalized bondsCanadian Journal of Chemistry, 1996
- The Electron PairThe Journal of Physical Chemistry, 1996
- My Search for Carbocations and Their Role in Chemistry (Nobel Lecture)Angewandte Chemie International Edition, 1995
- Structural quantum effects and three-centre two-electron bonding in CH+5Nature, 1995
- The elusive signature of CH5+Nature, 1993
- Die Elektronenlokalisierung in den Festkörper‐strukturen der Elemente: die DiamantstrukturAngewandte Chemie, 1992
- Ein neuer Blick auf die ElektronenlokalisierungAngewandte Chemie, 1991
- MP2-R12 calculations on the relative stability of carbocationsThe Journal of Physical Chemistry, 1990
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981