Water molecules in ultrashort intense laser fields

作者：Petretti Simon; Saenz Alejandro^*; Castro Alberto; Decleva Piero

来源：Chemical Physics, 2013, 414: 45-52.

DOI：10.1016/j.chemphys.2012.01.011

• Water
• H2O
• Multiphoton ionization
• Density-functional theory
• Orientation dependence
• Orbital imaging
• Ultrashort laser pulses
• Time-dependent Schrodinger equation

Ionization and excitation of water molecules in intense laser pulses are studied theoretically by solving the three-dimensional time-dependent electronic Schrodinger equation within the single-active-electron approximation. The possibility to image orbital densities by measurement of the orientation-dependent ionization of H2O in few-cycle, 800 nm linear-polarized laser pulses is investigated. While the highest-occupied molecular orbital 1b(1) is found to dominate the overall ionization behavior, contributions from the energetically lower lying 3a(1) orbital dominate the ionization yield in the nodal plane of the 1b(1) orbital. The ratio of the ionization yields of the two orbitals depends on the intensity. Furthermore, even for laser pulses as long as 8 cycles the orientation-dependent ion yield depends on the carrier-envelope phase. In the interpretation of the orientation-dependent ionization as an imaging tool these effects have to be considered.

• 出版日期2013-3-12