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Dubecký M, Derian R, Mitas L, et al. Ground and excited electronic states of azobenzene: a quantum Monte Carlo study. J Chem Phys. 2010;133(24):244301doi: 10.1063/1.3506028.
Dubecký, M., Derian, R., Mitas, L., & Štich, I. (2010). Ground and excited electronic states of azobenzene: a quantum Monte Carlo study. The Journal of chemical physics, 133(24), 244301. https://doi.org/10.1063/1.3506028
Dubecký, M, et al. "Ground and excited electronic states of azobenzene: a quantum Monte Carlo study." The Journal of chemical physics vol. 133,24 (2010): 244301. doi: https://doi.org/10.1063/1.3506028
Dubecký M, Derian R, Mitas L, Štich I. Ground and excited electronic states of azobenzene: a quantum Monte Carlo study. J Chem Phys. 2010 Dec 28;133(24):244301. doi: 10.1063/1.3506028. PMID: 21197987.
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J Chem Phys. 2010 Dec 28;133(24):244301. doi: 10.1063/1.3506028.

Ground and excited electronic states of azobenzene: a quantum Monte Carlo study.

The Journal of chemical physics

M Dubecký, R Derian, L Mitas, I Štich

Affiliations

  1. Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava, Slovakia.

PMID: 21197987 DOI: 10.1063/1.3506028

Abstract

Large-scale quantum Monte Carlo (QMC) calculations of ground and excited singlet states of both conformers of azobenzene are presented. Remarkable accuracy is achieved by combining medium accuracy quantum chemistry methods with QMC. The results not only reproduce measured values with chemical accuracy but the accuracy is sufficient to identify part of experimental results which appear to be biased. Novel analysis of nodal surface structure yields new insights and control over their convergence, providing boost to the chemical accuracy electronic structure methods of large molecular systems.

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