Investigating Disjoint Non-Kekulé Diradicals with Quantum Monte Carlo: The Tetramethyleneethane Molecule through the Jastrow Antisymmetrized Geminal Power Wave Function.

BARBORINI, Matteo; Coccia, Emanuele

doi:10.1021/acs.jctc.5b00819

Article (Scientific journals)

Investigating Disjoint Non-Kekulé Diradicals with Quantum Monte Carlo: The Tetramethyleneethane Molecule through the Jastrow Antisymmetrized Geminal Power Wave Function.

BARBORINI, Matteo; Coccia, Emanuele

2015 • In Journal of Chemical Theory and Computation, 11 (12), p. 5696 - 5704

Peer Reviewed verified by ORBi

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https://hdl.handle.net/10993/65380

DOI
10.1021/acs.jctc.5b00819

PubMed
26642986

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Keywords :

Computer Science Applications; Physical and Theoretical Chemistry

Abstract :

[en] Disjoint non-Kekulé molecules are diradicals that present two independent radical centers and can violate Hund's rule, according to which the ground state should have triplet spin symmetry. The prototype of this class of systems is the tetramethyleneethane (TME) molecule for which indeed ion photoelectron spectroscopy (IPS) experiments revealed the singlet (1)A state to be more stable than the triplet (3)Bu. In this work we investigate the potential energy curves of the two spin states of TME and of the two anionic states of TME(-) ((2)A and (2)B1) as a function of the torsion of the central dihedral angle, with quantum Monte Carlo methods and a Jastrow Antisymmetrized Geminal Power wave function. Through ab initio geometrical optimizations we study the possible structural interconversions between the states, finding results which are in full agreement with the IPS experimental data.

Disciplines :

Chemistry

Author, co-author :

BARBORINI, Matteo ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > HPC Platform ; S3 Research Center, CNR-NANO , Via Campi 213/a, 41125 Modena, Modena, Italy

Coccia, Emanuele; Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06 & CNRS, UMR 7616 , F-75005 Paris, France

External co-authors :

yes

Language :

English

Title :

Investigating Disjoint Non-Kekulé Diradicals with Quantum Monte Carlo: The Tetramethyleneethane Molecule through the Jastrow Antisymmetrized Geminal Power Wave Function.

Publication date :

08 December 2015

Journal title :

Journal of Chemical Theory and Computation

ISSN :

1549-9618

eISSN :

1549-9626

Publisher :

American Chemical Society, United States

Volume :

Issue :

Pages :

5696 - 5704

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00819

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