An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

Autor: Ibon Alkorta, Arnaldo F. Silva, Paul L. A. Popelier

Publikováno v: Molecules, Vol 25, Iss 11, p 2674 (2020)

Energy profiles of seven halogen-bonded complexes were analysed with the topological energy partitioning called Interacting Quantum Atoms (IQA) at MP4(SDQ)/6–31 + G(2d,2p) level of theory. Explicit interatomic electron correlation energies are incl

Externí odkaz: https://doaj.org/article/78a1b42ea3f3492b819ed243b087d014

A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two‐Particle Density‐Matrices of MP4SDQ and CCSD

Autor: Mark A. Vincent, Paul L. A. Popelier, Arnaldo F. Silva

Publikováno v: Vincent, M, Fernandes Da Silva Filho, A & Popelier, P 2020, ' A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD ', Zeitschrift fur Anorganische und Allgemeine Chemie . https://doi.org/10.1002/zaac.202000169

Within the quantum topological energy partitioning method called Interacting Quantum Atoms (IQA) we transition from Møller-Plesset (MP4SDQ) to CCSD in calculating intra- and interatomic electron correlation energies for a set of hydrides, diatomics,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da25251ce7ad77fc02d7e6ba0c6eb05a
https://doi.org/10.1002/zaac.202000169

Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

Autor: Arnaldo F. Silva, Paul L. A. Popelier, Leonardo J. Duarte

Publikováno v: Fernandes Da Silva Filho, A, Duarte, L & Popelier, P 2020, ' Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions ', Structural Chemistry, vol. 31, no. 2, pp. 507-519 . https://doi.org/10.1007/s11224-020-01495-y

The quantum topological energy partitioning method Interacting Quantum Atoms (IQA) has been applied for over a decade resulting in an enlightening analysis of a variety of systems. In the last three years we have enriched this analysis by incorporati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12bdef46357a2e49096e879be83cb664
http://www.scopus.com/inward/record.url?scp=85079462723&partnerID=8YFLogxK

FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results

Autor: Roy E. Bruns, Wagner E. Richter, Arnaldo F. Silva, Leonardo J. Duarte

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 205:269-275

New experimental values of the fundamental infrared gas phase intensities of the fluorochloromethanes have been determined by integrating the areas of vibrational bands contained in the PNNL spectral library using homemade software. The root mean squ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04d77694d58a8f18070eb76adf97e4c6
https://doi.org/10.1016/j.saa.2018.07.020

Atomic Partitioning of the MPn (n=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: a Fast and Accurate Electrostatic Potential Integral Approach

Autor: Paul L. A. Popelier, Mark A. Vincent, Arnaldo F. Silva

Publikováno v: Vincent, M, Silva, A F & Popelier, P 2019, ' Atomic Partitioning of the MPn (n=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: a Fast and Accurate Electrostatic Potential Integral Approach ', Journal of Computational Chemistry . https://doi.org/10.1002/jcc.26037
Journal of Computational Chemistry

Recently, the quantum topological energy partitioning method called interacting quantum atoms (IQA) has been extended to MPn (n = 2, 3, 4) wave functions. This enables the extraction of chemical insight related to dynamic electron correlation. The la

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7e789a57b216fa8c779db1786dea4ba
https://doi.org/10.1002/jcc.26037