Split operator method in hyperspherical coordinates: Application to CH2I2 and OCIO

Ǧirts Barinovs; Nikola Marković; Gunnar Nyman

doi:10.1063/1.479969

Split operator method in hyperspherical coordinates: Application to CH₂I₂ and OCIO

Ǧirts Barinovs^*
, Nikola Marković
, Gunnar Nyman

^*Corresponding author for this work

University of Gothenburg

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

3D wave packet calculations on the CH₂I₂ and OCIO molecules have been performed for a total angular momentum equal to zero. The initial wave function is found by solving the time independent Schrödinger equation in internal bond coordinates. The split operator method and the fast Fourier transform in hyperspherical coordinates are used in order to follow the quantum dynamics. An absorption spectrum of CH₂I₂ is obtained and compared with a previous 2D calculation. A Raman spectrum for the CH₂I₂ molecule at 355 nm is calculated and compared with experimental results. The absorption spectrum for the X²B₁→A²A₂ transition of the OCIO molecule is calculated using the same method as for CH₂I₂. Good agreement with experiment is obtained.

Original language	English
Pages (from-to)	6705-6711
Number of pages	7
Journal	Journal of Chemical Physics
Volume	111
Issue number	15
DOIs	https://doi.org/10.1063/1.479969
Publication status	Published - 15 Oct 1999
Externally published	Yes

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title = "Split operator method in hyperspherical coordinates: Application to CH2I2 and OCIO",

abstract = "3D wave packet calculations on the CH2I2 and OCIO molecules have been performed for a total angular momentum equal to zero. The initial wave function is found by solving the time independent Schr{\"o}dinger equation in internal bond coordinates. The split operator method and the fast Fourier transform in hyperspherical coordinates are used in order to follow the quantum dynamics. An absorption spectrum of CH2I2 is obtained and compared with a previous 2D calculation. A Raman spectrum for the CH2I2 molecule at 355 nm is calculated and compared with experimental results. The absorption spectrum for the X2B1→A2A2 transition of the OCIO molecule is calculated using the same method as for CH2I2. Good agreement with experiment is obtained.",

author = "Ǧirts Barinovs and Nikola Markovi{\'c} and Gunnar Nyman",

year = "1999",

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doi = "10.1063/1.479969",

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T2 - Application to CH2I2 and OCIO

AU - Barinovs, Ǧirts

AU - Marković, Nikola

AU - Nyman, Gunnar

PY - 1999/10/15

Y1 - 1999/10/15

N2 - 3D wave packet calculations on the CH2I2 and OCIO molecules have been performed for a total angular momentum equal to zero. The initial wave function is found by solving the time independent Schrödinger equation in internal bond coordinates. The split operator method and the fast Fourier transform in hyperspherical coordinates are used in order to follow the quantum dynamics. An absorption spectrum of CH2I2 is obtained and compared with a previous 2D calculation. A Raman spectrum for the CH2I2 molecule at 355 nm is calculated and compared with experimental results. The absorption spectrum for the X2B1→A2A2 transition of the OCIO molecule is calculated using the same method as for CH2I2. Good agreement with experiment is obtained.

AB - 3D wave packet calculations on the CH2I2 and OCIO molecules have been performed for a total angular momentum equal to zero. The initial wave function is found by solving the time independent Schrödinger equation in internal bond coordinates. The split operator method and the fast Fourier transform in hyperspherical coordinates are used in order to follow the quantum dynamics. An absorption spectrum of CH2I2 is obtained and compared with a previous 2D calculation. A Raman spectrum for the CH2I2 molecule at 355 nm is calculated and compared with experimental results. The absorption spectrum for the X2B1→A2A2 transition of the OCIO molecule is calculated using the same method as for CH2I2. Good agreement with experiment is obtained.

UR - https://www.scopus.com/pages/publications/0001528804

U2 - 10.1063/1.479969

DO - 10.1063/1.479969

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SP - 6705

EP - 6711

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

ER -

Split operator method in hyperspherical coordinates: Application to CH₂I₂ and OCIO

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