Pith Number

pith:PEM23NAN

pith:2026:PEM23NANU4NARYELTR53RBJ6RH

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Quantum Expectation Identities for the Three-State Model of a Molecular Domain

Boris Maul\'en, Roberto C. Bochicchio

The Quantum Expectation Identity theorem applied to a three-state density matrix model supplies analytical expressions for a molecular domain's electronic population, chemical potential, and maximum charge capacity.

arxiv:2605.17713 v1 · 2026-05-18 · quant-ph

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Claims

C1strongest claim

A theoretical formulation of quantum molecular properties is presented using the Quantum Expectation Identity theorem (QEI), with a focus on the three-state model of the density matrix for the quantum state of a molecular domain as an open system. The analytical expressions for the electronic population, its chemical potential, and its maximum capacity for accepting or donating charge with the neighbors are presented and discussed in detail.

C2weakest assumption

The three-state model of the density matrix accurately represents the quantum state of a molecular domain as an open system, permitting the direct application of the Quantum Expectation Identity theorem to derive the listed properties and their relations to fluctuation-correlation theorems.

C3one line summary

Analytical expressions for electronic population, chemical potential, and maximum charge capacity in a molecular domain are derived using the Quantum Expectation Identity theorem applied to a three-state density matrix model.

References

31 extracted · 31 resolved · 0 Pith anchors

[1] J. P. Perdew, R. G. Parr, M. Levy, and J. J. Balduz, Phys. Rev. Lett.49, 1691 (1982) 1982

[2] R. G. Parr and W. Yang,Density-functional theory of atoms and molecules, Oxford University Press, 1989 1989

[3] P. Geerlings, F. D. Proft, and W. Langenaeker, Chem. Rev.103, 1793 (2003) 2003

[4] R. C. Bochicchio and D. Rial, J. Chem. Phys.137, 226101 (2012) 2012

[5] R. F. W. Bader,Atoms in molecules: A quantum theory, Oxford University Press, 1994 1994

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Receipt and verification

First computed	2026-05-20T00:04:54.223355Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

7919adb40da71a08e08b9c7bb8853e89f15ff72209284feec3bd7f3464e4bb0a

Aliases

arxiv: 2605.17713 · arxiv_version: 2605.17713v1 · doi: 10.48550/arxiv.2605.17713 · pith_short_12: PEM23NANU4NA · pith_short_16: PEM23NANU4NARYEL · pith_short_8: PEM23NAN

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/PEM23NANU4NARYELTR53RBJ6RH \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 7919adb40da71a08e08b9c7bb8853e89f15ff72209284feec3bd7f3464e4bb0a

Canonical record JSON

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    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
    "primary_cat": "quant-ph",
    "submitted_at": "2026-05-18T00:27:58Z",
    "title_canon_sha256": "7b901c6470cef2e272a3c230eb02dd1c2eadf3f7985e4c048801b286f26c7f81"
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  "source": {
    "id": "2605.17713",
    "kind": "arxiv",
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}