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Gonçalves CEM, Galvão BRL, Mota VC, et al. Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO. J Phys Chem A. 2018;122(16):4198-4207doi: 10.1021/acs.jpca.8b01881.
Gonçalves, C. E. M., Galvão, B. R. L., Mota, V. C., Braga, J. P., & Varandas, A. J. C. (2018). Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO. The journal of physical chemistry. A, 122(16), 4198-4207. https://doi.org/10.1021/acs.jpca.8b01881
Gonçalves, C E M, et al. "Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO." The journal of physical chemistry. A vol. 122,16 (2018): 4198-4207. doi: https://doi.org/10.1021/acs.jpca.8b01881
Gonçalves CEM, Galvão BRL, Mota VC, Braga JP, Varandas AJC. Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO. J Phys Chem A. 2018 Apr 26;122(16):4198-4207. doi: 10.1021/acs.jpca.8b01881. Epub 2018 Apr 13. PMID: 29620887.
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J Phys Chem A. 2018 Apr 26;122(16):4198-4207. doi: 10.1021/acs.jpca.8b01881. Epub 2018 Apr 13.

Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO.

The journal of physical chemistry. A

C E M Gonçalves, B R L Galvão, V C Mota, J P Braga, A J C Varandas

Affiliations

  1. Departamento de Química , Universidade Federal de Minas Gerais , 31270-901 , Belo Horizonte , Brazil.
  2. Departamento de Química , Centro Federal de Educação Tecnológica de Minas Gerais , 30421-169 , Belo Horizonte , Brazil.
  3. Departamento de Física , Universidade Federal do Espírito Santo , 29075-910 , Vitória , Brazil.
  4. School of Physics and Physical Engineering , Qufu Normal University , 273165 Qufu , China.
  5. Department of Chemistry and Chemistry Centre , University of Coimbra , 3004-535 , Coimbra , Portugal.

PMID: 29620887 DOI: 10.1021/acs.jpca.8b01881

Abstract

We report a new global double many-body expansion potential energy surface for the ground state of the CNO(

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