Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

Extraction of local spin-coupled states by second quantized operators

Extraction of local spin-coupled states by second quantized operators

Abstract

We present a methodology for analyzing chemical bonds embedded in the electronic wave function of molecules, especially in terms of spin correlations or so-called “local spin.” In this paper, based on biorthogonal second quantization, the spin correlation functions of molecules are naturally introduced, which enables us to extract local singlet and local triplet elements from the wave function. We also clarify the relationship between these spin correlations and traditional chemical concepts, i.e., resonance structures. Several chemical reactions, including the intramolecular radical cyclization and the formation of preoxetane, are demonstrated to verify the analysis method numerically.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
bronze