Diffusion Monte Carlo study of actinide monohydrides and monofluorides
Abstract Ground state total energies, bond lengths, bond dissociation energies, and dipole moments for early actinide monohydrides and monofluorides have been calculated by using the diffusion Monte Carlo (DMC) method with LC-BLYP functional. The calculated results are compared with previous theoretical calculations at various levels of theory. Our results show that the DMC method employing LC-BLYP functional at the optimal value of the range separation parameter is capable of providing a reasonable description of early actinide containing molecules and their bonding properties.
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| Main Authors: | , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Mexicana de Física
2017
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2017000300297 |
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| Summary: | Abstract Ground state total energies, bond lengths, bond dissociation energies, and dipole moments for early actinide monohydrides and monofluorides have been calculated by using the diffusion Monte Carlo (DMC) method with LC-BLYP functional. The calculated results are compared with previous theoretical calculations at various levels of theory. Our results show that the DMC method employing LC-BLYP functional at the optimal value of the range separation parameter is capable of providing a reasonable description of early actinide containing molecules and their bonding properties. |
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