期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3700803
关键词
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资金
- Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the US Department of Energy (DOE) [DE-AC03-76F00098]
- National Science Foundation (NSF) [NSF CHE-0809969]
- Office of Science of the US Department of Energy (DOE) [DE-AC02-05CH11231]
Fixed-node diffusion Monte Carlo (FNDMC) is used to simulate the x-ray absorption spectrum of a gas-phase pyrrole molecule at the nitrogen K-edge. Trial wave functions for core-excited states are constructed from ground-state Kohn-Sham determinants substituted with singly occupied natural orbitals from configuration interaction with single excitations calculations of the five lowest valence-excited triplet states. The FNDMC ionization potential (IP) is found to lie within 0.3 eV of the experimental value of 406.1 +/- 0.1 eV. The transition energies to anti-bonding virtual orbitals match the experimental spectrum after alignment of IP values and agree with the existing assignments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3700803]
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