Quantum and classical approaches for rotational relaxation and nonresonant laser alignment of linear molecules: a comparison for CO2 gas in the nonadiabatic regime

The Journal of Chemical Physics
J Hartmann, C Boulet

Abstract

A quantum approach and classical molecular dynamics simulations (CMDS) are proposed for the modeling of rotational relaxation and of the nonadiabatic alignment of gaseous linear molecules by a nonresonant laser field under dissipative conditions. They are applied to pure CO(2) and compared by looking at state-to-state collisional rates and at the value of <cos(2)[θ(z)(t)]> induced by a 100 fs laser pulse linearly polarized along z[overhead arrow]. The main results are: (i) When properly requantized, the classical model leads to very satisfactory predictions of the permanent and transient alignments under non-dissipative conditions. (ii) The CMDS calculations of collisional-broadening coefficients and rotational state-to-state rates are in very good agreement with those of a quantum model based on the energy corrected sudden (ECS) approximation. (iii) Both approaches show a strong propensity of collisions, while they change the rotational energy (i.e., J), to conserve the angular momentum orientation (i.e., M/J). (iv) Under dissipative conditions, CMDS and quantum-ECS calculations lead to very consistent decays with time of the "permanent" and transient components of the laser-induced alignment. This result, expected from (i) an...Continue Reading

References

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Citations

Jul 19, 2013·The Journal of Chemical Physics·J-M HartmannB Lavorel
Jul 15, 2015·Nature Communications·Yuri KhodorkovskyIlya Sh Averbukh
Oct 4, 2018·The Journal of Chemical Physics·Patricia Vindel-ZandbergenNadine Halberstadt
Oct 21, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Matthew J MurrayAmy S Mullin
Dec 20, 2019·Nature Communications·Junyang MaOlivier Faucher
Aug 1, 2015·Physical Review Letters·A A MilnerV Milner
Jul 9, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Uri SteinitzIlya Sh Averbukh
May 15, 2018·Physical Review Letters·Esben F ThomasHenrik Stapelfeldt
Oct 22, 2018·The Journal of Chemical Physics·J-M HartmannB Lavorel
May 31, 2019·Physical Review Letters·H ZhangIlya Sh Averbukh
Aug 12, 2014·Physical Review Letters·Alexander A MilnerValery Milner
Mar 19, 2013·Physical Review Letters·Dominik PentlehnerHenrik Stapelfeldt
Aug 31, 2021·Physical Review Letters·Alexander A MilnerValery Milner

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Software Mentioned

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CMDS

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