Metallic vs chemical bonding: A valence bond analysis of small Lin clusters wave functions

1988 ◽  
Vol 88 (5) ◽  
pp. 3163-3173 ◽  
Author(s):  
D. Maynau ◽  
J. P. Malrieu
Keyword(s):  
Chemical Bonding ◽  
Valence Bond ◽  
Wave Functions

From one-electron to correlated wave functions in extended systems: A valence-bond investigation

1989 ◽  
Vol 39 (7) ◽  
pp. 3274-3288 ◽  
Author(s):  
Marie-Bernadette Lepetit ◽  
Brahim Oujia ◽  
Jean-Paul Malrieu ◽  
Daniel Maynau
Keyword(s):  
Valence Bond ◽  
Wave Functions ◽  
Extended Systems

scholarly journals Resonating Valence Bond Wave Functions for Strongly Frustrated Spin Systems

2001 ◽  
Vol 87 (9) ◽  
Author(s):  
Luca Capriotti ◽  
Federico Becca ◽  
Alberto Parola ◽  
Sandro Sorella
Keyword(s):  
Valence Bond ◽  
Spin Systems ◽  
Wave Functions ◽  
Resonating Valence Bond ◽  
Frustrated Spin

scholarly journals Chemical Bonding and Physical Properties in Quasicrystals and Their Related Approximant Phases: Known Facts and Current Perspectives

2019 ◽  
Vol 9 (10) ◽  
pp. 2132 ◽  
Author(s):  
Enrique Maciá Barber
Keyword(s):  
Physical Properties ◽  
Transport Properties ◽  
Chemical Bonding ◽  
Structural Design ◽  
Wave Functions ◽  
Underlying Structure ◽  
Transmission Characteristics ◽  
Covalent Bonds ◽  
Self Similar ◽  
Metallic Bonding

Quasicrystals are a class of ordered solids made of typical metallic atoms but they do not exhibit the physical properties that usually signal the presence of metallic bonding, and their electrical and thermal transport properties resemble a more semiconductor-like than metallic character. In this paper I first review a number of experimental results and numerical simulations suggesting that the origin of the unusual properties of these compounds can be traced back to two main features. For one thing, we have the formation of covalent bonds among certain atoms grouped into clusters at a local scale. Thus, the nature of chemical bonding among certain constituent atoms should play a significant role in the onset of non-metallic physical properties of quasicrystals bearing transition-metal elements. On the other hand, the self-similar symmetry of the underlying structure gives rise to the presence of an extended chemical bonding network due to a hierarchical nesting of clusters. This novel structural design leads to the existence of quite diverse wave functions, whose transmission characteristics range from extended to almost localized ones. Finally, the potential of quasicrystals as thermoelectric materials is discussed on the basis of their specific transport properties.

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.

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