期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4900576
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资金
- National Science Foundation [CHE1212281]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1212281] Funding Source: National Science Foundation
The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans, trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 x 10(14) W/cm(2) to 3.5 x 10(14) W/cm(2). Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length. (C) 2014 AIP Publishing LLC.
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