Electronic structure of CNa and CNa2 in their electronic ground states

1984 ◽  
Vol 88 (21) ◽  
pp. 4973-4978 ◽  
Author(s):  
Aristides Mavridis ◽  
James F. Harrison ◽  
Joel F. Liebman
Keyword(s):  
Electronic Structure ◽  
Ground States ◽  
Electronic Ground

Electronic structure and magnetic properties of the triangular nanographenes with radical substituents: a DFT study

2020 ◽  
Vol 22 (3) ◽  
pp. 1288-1298
Author(s):  
Vladimir I. Minkin ◽  
Andrey G. Starikov ◽  
Alyona A. Starikova ◽  
Olga A. Gapurenko ◽  
Ruslan M. Minyaev ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ground States ◽  
Dft Study ◽  
Polycyclic Hydrocarbons ◽  
Dft Modeling ◽  
Structural Peculiarities ◽  
Electronic Ground

DFT modeling of triangular polycyclic hydrocarbons bearing radicals provided insights into dependence of electronic ground states on their structural peculiarities

Millimeter- and submillimeter-wave spectra of AuCl and AuBr in the X1Σ+ electronic ground states

2003 ◽  
Vol 220 (2) ◽  
pp. 155-161 ◽  
Author(s):  
Toshiaki Okabayashi ◽  
Emi Yamazaki ◽  
Kazuhiro Tsukamoto ◽  
Mitsutoshi Tanimoto
Keyword(s):  
Ground States ◽  
Submillimeter Wave ◽  
Wave Spectra ◽  
Electronic Ground

Dissociation energies for the electronic ground states of GaF, InF and TlF

1985 ◽  
Vol 58 (3-4) ◽  
pp. 169-173
Author(s):  
R. R. Reddy ◽  
T. V. R. Rao
Keyword(s):  
Ground States ◽  
Dissociation Energies ◽  
Electronic Ground

The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3using various three valence electron pseudopotentials for indium

1995 ◽  
Vol 102 (5) ◽  
pp. 2050-2062 ◽  
Author(s):  
Peter Schwerdtfeger ◽  
Thomas Fischer ◽  
Michael Dolg ◽  
Gudrun Igel‐Mann ◽  
Andreas Nicklass ◽  
...  
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Spectroscopic Constants ◽  
Electronic Ground

Electronic ground states of manganocene and 1,1'-dimethylmanganocene

1974 ◽  
Vol 96 (25) ◽  
pp. 7669-7674 ◽  
Author(s):  
Mary E. Switzer ◽  
Richard Wang ◽  
Michael F. Rettig ◽  
August H. Maki
Keyword(s):  
Ground States ◽  
Electronic Ground

Hyperfine Structure of the Electronic Ground States ofRb85andRb87

1962 ◽  
Vol 127 (2) ◽  
pp. 524-528 ◽  
Author(s):  
S. Penselin ◽  
T. Moran ◽  
V. W. Cohen ◽  
G. Winkler
Keyword(s):  
Hyperfine Structure ◽  
Ground States ◽  
Electronic Ground

Valence-bond studies of 4-electron 3-centre bonding units. I. The π-electrons of O3, NO2−, and CH2N2

1978 ◽  
Vol 56 (8) ◽  
pp. 1093-1101 ◽  
Author(s):  
Richard D. Harcourt ◽  
Walter Roso
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Valence Bond ◽  
Ground States ◽  
Wave Functions ◽  
Dipolar Cycloaddition ◽  
Cycloaddition Reactions ◽  
Electronic Mechanism ◽  
Increased Valence

Some ab-initio valence-bond wave-functions are reported for the π-electrons of the ground-states of O3, NO2−, and CH2N2. Examination of these wave-functions provides further support for the hypothesis that, for the ground-states of many electron-excess molecules, important valence-bond structures are those that are compatible with the electroneutrality principle, i.e. they carry either small or zero formal charges on each of the atoms. For O3 and CH2N2, the important valence-bond structures with zero atomic formal charges are [Formula: see text]Each of these structures has a 'long-bond' between non-adjacent atoms. The significance of 'long-bond' (or spin-paired diradical) structures for the electronic mechanism of 1,3-dipolar cycloaddition reactions is discussed and 'increased-valence' descriptions of the electronic structure of each molecule are presented. Some comments on the utility of 'increased-valence' structures are provided.

Sign in / Sign up

Export Citation Format

Share Document