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High-order harmonic generation of heteronuclear diatomic molecules in intense ultrashort laser fields: An all-electron TDDFT study by John Heslar; Juan Carrera; Dmitry Telnov; Shih-I Chu is a Physics and Astronomy article available to read on EtoBox.

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## Abstract We present a time‐dependent density functional theory (TDDFT), with proper asymptotic long‐range potential, for nonperturbative treatment of multiphoton processes of homonuclear and heteronuclear diatomic molecules in intense ultrashort laser fields. A __time‐dependent two‐center generalized pseudospectral method__ is presented for accurate and efficient treatment of the TDDFT equations in space and time. The procedure allows __nonuniform__ and optimal spatial grid discretization of the Hamiltonian in prolate spheroidal coordinates and a split‐operator scheme in the __energy representation__ is used for the time propagation of the individual molecular spin‐orbital. The theory is applied to a detailed __all‐electron__ study of multiphoton ionization (MPI) and high‐order harmonic generation (HHG) processes of N~2~ and CO molecules in intense laser pulses. The results reveal intriguing and substantially different nonlinear optical response behaviors for N~2~ and CO, despite the fact that CO has only a very small permanent dipole moment. In particular, we found that the MPI rate for CO is higher than that of N~2~. Furthermore, while laser excitation of the homonuclear N~2~

Who reads High-order harmonic generation of heteronuclear diatomic molecules in intense ultrashort laser fields: An all-electron TDDFT study?

Author

John Heslar; Juan Carrera; Dmitry Telnov; Shih-I Chu

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2007

Language

EN

Field

Physics and Astronomy (Physical Sciences)