Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na{sub 2} in liquid helium

Journal Article · Fri Apr 15 00:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.042515· OSTI ID:21544622

Modesto-Costa, Lucas; Coutinho, Kaline; Mukherjee, Prasanta K; Canuto, Sylvio ^[1]

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1. Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, 05314-970 Sao Paulo, Sao Paulo (Brazil)

Spectral changes of Na{sub 2} in liquid helium were studied using the sequential Monte Carlo-quantum mechanics method. Configurations composed by Na{sub 2} surrounded by explicit helium atoms sampled from the Monte Carlo simulation were submitted to time-dependent density-functional theory calculations of the electronic absorption spectrum using different functionals. Attention is given to both line shift and line broadening. The Perdew, Burke, and Ernzerhof (PBE1PBE, also known as PBE0) functional, with the PBE1PBE/6-311++G(2d,2p) basis set, gives the spectral shift, compared to gas phase, of 500 cm{sup -1} for the allowed X {sup 1}{Sigma}{sub g}{sup +}{yields}B {sup 1}{Pi}{sub u} transition, in very good agreement with the experimental value (700 cm{sup -1}). For comparison, cluster calculations were also performed and the first X {sup 1}{Sigma}{sub g}{sup +}{yields}A {sup 1}{Sigma}{sub u}{sup +} transition was also considered.

• OSTI ID: 21544622
• Journal Information: Physical Review. A, Vol. 83, Issue 4; Other Information: DOI: 10.1103/PhysRevA.83.042515; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ABSORPTION SPECTRA
ATOMS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
FUNCTIONALS
HELIUM
LINE BROADENING
LIQUIDS
MONTE CARLO METHOD
QUANTUM MECHANICS
SODIUM
SPECTRAL SHIFT
TIME DEPENDENCE
ALKALI METALS
CALCULATION METHODS
ELEMENTS
EVALUATION
FLUIDS
FUNCTIONS
GASES
MECHANICS
METALS
NONMETALS
RARE GASES
SIMULATION
SPECTRA
VARIATIONAL METHODS