Investigating Disjoint Non-Kekulé Diradicals with Quantum Monte Carlo: The Tetramethyleneethane Molecule through the Jastrow Antisymmetrized Geminal Power Wave Function-Reference-Cited by-同舟云学术

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

Published:2015-11-05 Issue:12 Volume:11 Page:5696-5704
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barborini Matteo¹,Coccia Emanuele²

Affiliation:

1. S3 Research Center, CNR-NANO, Via Campi 213/a, 41125 Modena, Modena, Italy

2. Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06 & CNRS, UMR 7616, F-75005 Paris, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

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

Reference52 articles.

1. A New Class of Non-Kekulé Molecules with Tunable Singlet−Triplet Energy Spacings

2. Paul Dowd and diradicals

3. The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals

4. The Electronic Properties of Diradicals

5. Diradicals

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