Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Kisam Park"'
Autor:
Bill Poirier, Kisam Park
Publikováno v:
Journal of Theoretical and Computational Chemistry. :711-734
In a previous paper [Park K, Poirier B, Parlant G, J Chem Phys129:194112, 2008], a synthetic quantum trajectory method (QTM) was successfully implemented for wave-packet dynamics in a one-dimensional (1D) symmetric Eckart barrier system, utilizing a
Autor:
J. L. Skinner and, Kisam Park
Publikováno v:
The Journal of Physical Chemistry B. 105:6716-6721
A convenient starting point for calculating vibrational energy relaxation rate constants is Fermi's golden rule, which relates the rate constant to the Fourier transform of a certain quantum-mechanical force−force time-correlation function. Often,
Autor:
Kisam Park, Minhaeng Cho
Publikováno v:
The Journal of Chemical Physics. 112:10496-10509
The temperature-dependent first-order quantum correction contributions to the two-dimensional vibrational response functions, that are linearly proportional to ℏ, are theoretically investigated. By carrying out the semiclassical expansion of the no
Autor:
Kisam Park, Minhaeng Cho
Publikováno v:
The Journal of Chemical Physics. 112:5021-5036
The three-dimensional (3D) vibrational spectroscopies are theoretically considered in terms of the associated nonlinear response functions. Since the 3D vibrational spectroscopy involves three vibrational coherence evolutions in the ground electronic
Publikováno v:
The Journal of Chemical Physics. 112:2082-2094
The cascading polarization contributing to the femtosecond fifth- and seventh-order coherent Raman scattering processes is obtained in terms of the third- and fifth-order Raman response functions. It is found that four cascading processes contribute
Publikováno v:
The Journal of Chemical Physics. 111:4131-4139
The two-dimensional vibrational spectroscopy involving two infrared (IR) pulses and a single optical pulse, which was theoretically proposed recently [J. Chem. Phys. 109, 10559 (1998)], is studied by using the ab initio calculation method for CHCl3.
Publikováno v:
The Journal of Chemical Physics. 111:4121-4130
The two-dimensional Raman response function of CHCl3 is theoretically considered with interpretations of each peak in terms of the associated vibrational transition pathways. In order to numerically calculate the 2D Raman spectrum, ab initio calculat
Autor:
Kisam Park, Minhaeng Cho
Publikováno v:
The Journal of Chemical Physics. 109:10559-10569
A theoretical description of the coherent two-dimensional IR spectroscopy is presented. Two consecutive IR pulses can be used to create two consecutive vibrational coherence states. The third off-resonant optical pulse is used to probe the two-dimens
Publikováno v:
Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.3-17. ⟨10.1016/j.comptc.2012.01.034⟩
Computational and Theoretical Chemistry, Elsevier, 2012, 990, pp.3-17. ⟨10.1016/j.comptc.2012.01.034⟩
International audience; A trajectory ensemble method is introduced that enables accurate computation of microcanonical quan- tum reactive scattering quantities, using a classical-like simulation scheme. Individual quantum trajecto- ries are propagate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c460be79d03c5264eb375323be3a78f7
https://hal.archives-ouvertes.fr/hal-00714625
https://hal.archives-ouvertes.fr/hal-00714625
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (19), pp.194112. ⟨10.1063/1.3013630⟩
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (19), pp.194112. ⟨10.1063/1.3013630⟩
Quantum trajectory methods (QTMs) hold great promise as a potential means of obtaining dynamical insight and computational scaling similar to classical trajectory simulations but in an exact quantum dynamical context. To date, the development of QTMs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f6e71b00d05c114cc84ef178f423a6c
https://hal.archives-ouvertes.fr/hal-00340567
https://hal.archives-ouvertes.fr/hal-00340567