Abstract
The topology of the electron density ρ(r) of \({\mathrm {H}}_{3}^{+}\) is revisited by series of ultra fine tuned geometry optimizations within Hartree-Fock self-consistent virial scaling (SCVS) approach in combination with correlation consistent cc-pVXZ basis sets. The calculations are extended to approach the Hartree-Fock complete basis set (CBS) limit. It is discussed that within such tuned ab initio calculations, the sources of errors that are mapped to the final density matrix in normal calculations are essentially eliminated. The results of electron density analysis on such error-free ρ(r) function via the quantum theory of atoms in molecules (QTAIM) confirm unambiguously the non-nuclear attractor (NNA) as the fundamental topological building block (together with three H atomic basins) to describe the bonding in \({\mathrm {H}}_{3}^{+}\) ion-molecule. The convergence patterns of the values of different density-dependent properties toward CBS limit are also explored. It is reported that the cc-pVXZ sets are not only energy-consistent but also density-consistent. Therefore, on the basis of this important density consistency behavior, the CBS limit values of different atomic and bonding indexes are estimated and ultimately the structure and bonding pattern of \({\mathrm {H}}_{3}^{+}\) are concluded.
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Acknowledgements
I met Professor Lou Massa in computational chemistry workshop in Changsha (China) in 2012. I was in the final year of my Ph.D. study and I enjoyed very much his talk and warm and friendly discussions with him during the workshop. I would also like to thank the organizer of that workshop, Professors Samantha Jenkins and Steven Kirk.
One of the posters in that workshop that Lou was co-authored with Cherif Matta was about the molecular graph of different \({\mathrm {H}}_{n}^{+}\) clusters which I was also interested in them for a long time. Thus, I decided to draft this manuscript and dedicate to him.
I wish to thank valuable supports of Professor Sun Kwok, my supervisor, and Director of LSR. Also, I wish to thank my good friends and colleagues, Dr. Yong Zhang and Dr. Chih Hao Hsia.
Special thank to Professor Kirk A. Peterson for his unlimited supports with private communications/discussions on correlation consistent basis sets.
This research is conducted using the HKU Information Technology Services research computing facilities that are supported in part by the Hong Kong UGC Special Equipment Grant (SEG HKU09).
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This paper is dedicated to Professor Lou Massa on the occasion of his Festschrift: A Path through Quantum Crystallography
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Sadjadi, S. On the topology of the electron density of \({\mathrm {H}}_{3}^{+}\) . Struct Chem 28, 1445–1452 (2017). https://doi.org/10.1007/s11224-017-0986-z
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DOI: https://doi.org/10.1007/s11224-017-0986-z