The Population Analysis of Valence Bond Wave Functions

1962 ◽  
Vol 84 (20) ◽  
pp. 3812-3817 ◽  
Author(s):  
David. Peters
Keyword(s):  
Population Analysis ◽  
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

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.

A variational method for calculating magnetic shielding constants in molecules

1957 ◽  
Vol 243 (1233) ◽  
pp. 264-273 ◽  
Keyword(s):  
Variational Method ◽  
Molecular Orbital ◽  
Diamagnetic Susceptibility ◽  
Valence Bond ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Magnetic Nucleus ◽  
Shielding Constants ◽  
Good Agreement

The general variational method is applied to the problem of calculating magnetic shielding constants in molecules. Using approximate variation functions together with simple molecular-orbital and valence-bond wave functions calculations have been made for the molecules hydrogen, methane, ethylene and acetylene. An approximation using the calculated diamagnetic susceptibility is used for electrons which are not localized near the magnetic nucleus considered. The results are in good agreement with experiment and in particular it is shown that the shielding constant for acetylene should lie between those for methane and ethylene.

Sign in / Sign up

Export Citation Format

Share Document