Further application and development of the Roby-Gould Bond Index method and topological approaches

Maram Susli

doi:10.26182/qhvz-xp15

Further application and development of the Roby-Gould Bond Index method and topological approaches

Maram Susli

School of Molecular Sciences

Research output: Thesis › Doctoral Thesis

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Abstract

The classical paradigm of chemical bonding is reconciled with quantum mechanics by extending two frameworks: the Hilbert-space Roby-Gould Bond Index (RGBI) method and the real-space Quantum Theory of Atoms in Molecules (QTAIM). The RGBI method is extended to organometallic, hypervalent, tetrel, charge-shift, and back-bonding systems. The QTAIM method is extended through the development of MolContour software, which generates contour maps of the Laplacian, deformation density, kinetic energy, virial energy, local virial ratio, and total energy for a variety of archetypal bonds. The RGBI and QTAIM approaches provide complementary results that agree with chemical expectations.

Original language	English
Qualification	Doctor of Philosophy
Awarding Institution	The University of Western Australia
Supervisors/Advisors	Bond, Charlie, Supervisor Jayatilaka, Dylan, Supervisor
Award date	7 Nov 2025
DOIs	https://doi.org/10.26182/qhvz-xp15
Publication status	Unpublished - 2025

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10.26182/qhvz-xp15

THESIS - DOCTOR OF PHILOSOPHY - SUSLI Maram - 2025
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Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H-2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds"
Susli, M., Alhameedi, K. & Jayatilaka, D., 24 Oct 2019, In: Journal of Physical Chemistry A. 123, 42, p. 9242-9243 2 p.
Research output: Contribution to journal › Editorial › peer-review

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title = "Further application and development of the Roby-Gould Bond Index method and topological approaches",

abstract = "The classical paradigm of chemical bonding is reconciled with quantum mechanics by extending two frameworks: the Hilbert-space Roby-Gould Bond Index (RGBI) method and the real-space Quantum Theory of Atoms in Molecules (QTAIM). The RGBI method is extended to organometallic, hypervalent, tetrel, charge-shift, and back-bonding systems. The QTAIM method is extended through the development of MolContour software, which generates contour maps of the Laplacian, deformation density, kinetic energy, virial energy, local virial ratio, and total energy for a variety of archetypal bonds. The RGBI and QTAIM approaches provide complementary results that agree with chemical expectations.",

keywords = "Chemical bonding, Quantum mechanics, Roby–Gould Bond Index (RGBI), Quantum Theory of Atoms in Molecules (QTAIM), Hypervalency, Tetrel bonding, Charge-shift bonding, MolContour",

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school = "The University of Western Australia",

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N2 - The classical paradigm of chemical bonding is reconciled with quantum mechanics by extending two frameworks: the Hilbert-space Roby-Gould Bond Index (RGBI) method and the real-space Quantum Theory of Atoms in Molecules (QTAIM). The RGBI method is extended to organometallic, hypervalent, tetrel, charge-shift, and back-bonding systems. The QTAIM method is extended through the development of MolContour software, which generates contour maps of the Laplacian, deformation density, kinetic energy, virial energy, local virial ratio, and total energy for a variety of archetypal bonds. The RGBI and QTAIM approaches provide complementary results that agree with chemical expectations.

AB - The classical paradigm of chemical bonding is reconciled with quantum mechanics by extending two frameworks: the Hilbert-space Roby-Gould Bond Index (RGBI) method and the real-space Quantum Theory of Atoms in Molecules (QTAIM). The RGBI method is extended to organometallic, hypervalent, tetrel, charge-shift, and back-bonding systems. The QTAIM method is extended through the development of MolContour software, which generates contour maps of the Laplacian, deformation density, kinetic energy, virial energy, local virial ratio, and total energy for a variety of archetypal bonds. The RGBI and QTAIM approaches provide complementary results that agree with chemical expectations.

KW - Chemical bonding

KW - Quantum mechanics

KW - Roby–Gould Bond Index (RGBI)

KW - Quantum Theory of Atoms in Molecules (QTAIM)

KW - Hypervalency

KW - Tetrel bonding

KW - Charge-shift bonding

KW - MolContour

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DO - 10.26182/qhvz-xp15

M3 - Doctoral Thesis

ER -

Further application and development of the Roby-Gould Bond Index method and topological approaches

Abstract

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Research output

Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H-2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds"

Cite this