Results 81 to 90 of about 37,048 (119)
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Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
Journal of Computational Chemistry, 2005AbstractA recent method proposed to compute two‐electron integrals over arbitrary regions of space [Martín Pendás, A. et al., J Chem Phys 2004, 120, 4581] is extended to deal with correlated wave functions. To that end, we use a monadic factorization of the second‐order reduced density matrix originally proposed by E. R.
A Martín, Pendás +2 more
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The Journal of Chemical Physics, 2007
The analysis of previously reported shortcomings of the condensed Fukui functions obtained making use of the quantum theory of atoms in molecules indicates these drawbacks are due to the inadequacy of the definition employed to compute them and not to the partitioning.
Nicolás, Otero +2 more
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The analysis of previously reported shortcomings of the condensed Fukui functions obtained making use of the quantum theory of atoms in molecules indicates these drawbacks are due to the inadequacy of the definition employed to compute them and not to the partitioning.
Nicolás, Otero +2 more
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The Journal of Physical Chemistry A, 2017
Fundamental infrared vibrational transition intensities of gas-phase molecules are sensitive probes of changes in electronic structure accompanying small molecular distortions. Models containing charge, charge transfer, and dipolar polarization effects are necessary for a successful classification of the C-H, C-F, and C-Cl stretching and bending ...
Leonardo J. Duarte +3 more
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Fundamental infrared vibrational transition intensities of gas-phase molecules are sensitive probes of changes in electronic structure accompanying small molecular distortions. Models containing charge, charge transfer, and dipolar polarization effects are necessary for a successful classification of the C-H, C-F, and C-Cl stretching and bending ...
Leonardo J. Duarte +3 more
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The Journal of Physical Chemistry A, 2009
MP2/6-311++G(d,p) calculations were performed on ethane and its simple derivatives. Different substituents such as: Li, Na, BeH, BH(2), OH, NH(2), F and NO(2) were considered. The mono- and disubstituted derivatives of ethane were analyzed. The quantum theory of "atoms in molecules" was applied to localize bond critical points and to analyze ...
Slawomir J, Grabowski +2 more
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MP2/6-311++G(d,p) calculations were performed on ethane and its simple derivatives. Different substituents such as: Li, Na, BeH, BH(2), OH, NH(2), F and NO(2) were considered. The mono- and disubstituted derivatives of ethane were analyzed. The quantum theory of "atoms in molecules" was applied to localize bond critical points and to analyze ...
Slawomir J, Grabowski +2 more
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Toward the multi-component quantum theory of atoms in molecules: a variational derivation
Theoretical Chemistry Accounts, 2013The general formalism of an extended quantum theory of atoms in molecules (QTAIM) dealing with the multi-component quantum systems, composed of various types of quantum particles, is disclosed in this contribution. This novel methodology, termed as the multi-component QTAIM (MC-QTAIM), is able to deal with non-adiabatic ab initio wavefunctions ...
Mohammad Goli, Shant Shahbazian
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Next Generation Quantum Theory of Atoms in Molecules
2023Samantha Jenkins, Steven Robert Kirk
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Quantum theory of atoms in molecules and the AIMAll software Chapter 3
2021Chemical bonding in the twenty-first century is inexorably linked to the application of quantum mechanics to chemistry. Today, the electronic structure of systems of moderate complexity can be reliably obtained even with desktop computers. The latter spit out intricate wavefunctions that need be analyzed if chemical insight, not only energies or energy
Ángel Martín Pendás, Carlo Gatti
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Coarse Graining and the Quantum Theory of Atoms in Molecules
2022Olimpia Lombardi, Chérif F. Matta
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3 Quantum theory of atoms in molecules and the AIMAll software
2021Ángel Martín Pendás, Carlo Gatti
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