Exact time-dependent quantum mechanical dissociation dynamics of I 2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation

R. H. Bisseling; R. Kosloff; R. B. Gerber; M. A. Ratner; L. Gibson; C. Cerjan

doi:10.1063/1.453063

Exact time-dependent quantum mechanical dissociation dynamics of I ₂He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation

R. H. Bisseling^*
, R. Kosloff
, R. B. Gerber
, M. A. Ratner
, L. Gibson
, C. Cerjan

^*Corresponding author for this work

Institute of Chemistry

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

99 Scopus citations

Abstract

The vibrational predissociation dynamics of a collinear model of the I ₂(v)He cluster is studied by numerically exact time-dependent quantum mechanics, and by the time-dependent self-consistent field (TDSCF) approximation. The time evolution for the initial excitation levels v = 5, 11, 22 is explored. Excellent agreement is found between the TDSCF and the exact evolution of the wave packet; in particular the approximation reproduces well the dephasing events in the dynamics, and the measurable predissociation lifetimes. The results are very encouraging as to the applicability of quantum TDSCF as a quantitative tool in the study of van der Waals predissociation dynamics.

Original language	English
Pages (from-to)	2760-2765
Number of pages	6
Journal	The Journal of Chemical Physics
Volume	87
Issue number	5
DOIs	https://doi.org/10.1063/1.453063
State	Published - 1987

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Bisseling, R. H., Kosloff, R., Gerber, R. B., Ratner, M. A., Gibson, L., & Cerjan, C. (1987). Exact time-dependent quantum mechanical dissociation dynamics of I ₂He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation. The Journal of Chemical Physics, 87(5), 2760-2765. https://doi.org/10.1063/1.453063

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title = "Exact time-dependent quantum mechanical dissociation dynamics of I 2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation",

abstract = "The vibrational predissociation dynamics of a collinear model of the I 2(v)He cluster is studied by numerically exact time-dependent quantum mechanics, and by the time-dependent self-consistent field (TDSCF) approximation. The time evolution for the initial excitation levels v = 5, 11, 22 is explored. Excellent agreement is found between the TDSCF and the exact evolution of the wave packet; in particular the approximation reproduces well the dephasing events in the dynamics, and the measurable predissociation lifetimes. The results are very encouraging as to the applicability of quantum TDSCF as a quantitative tool in the study of van der Waals predissociation dynamics.",

author = "Bisseling, \{R. H.\} and R. Kosloff and Gerber, \{R. B.\} and Ratner, \{M. A.\} and L. Gibson and C. Cerjan",

year = "1987",

doi = "10.1063/1.453063",

language = "אנגלית",

volume = "87",

pages = "2760--2765",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "5",

}

Bisseling, RH, Kosloff, R , Gerber, RB, Ratner, MA, Gibson, L & Cerjan, C 1987, 'Exact time-dependent quantum mechanical dissociation dynamics of I ₂He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation', The Journal of Chemical Physics, vol. 87, no. 5, pp. 2760-2765. https://doi.org/10.1063/1.453063

Exact time-dependent quantum mechanical dissociation dynamics of I ₂He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation. / Bisseling, R. H.; Kosloff, R.; Gerber, R. B. et al.
In: The Journal of Chemical Physics, Vol. 87, No. 5, 1987, p. 2760-2765.

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

TY - JOUR

T1 - Exact time-dependent quantum mechanical dissociation dynamics of I 2He

T2 - Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation

AU - Bisseling, R. H.

AU - Kosloff, R.

AU - Gerber, R. B.

AU - Ratner, M. A.

AU - Gibson, L.

AU - Cerjan, C.

PY - 1987

Y1 - 1987

N2 - The vibrational predissociation dynamics of a collinear model of the I 2(v)He cluster is studied by numerically exact time-dependent quantum mechanics, and by the time-dependent self-consistent field (TDSCF) approximation. The time evolution for the initial excitation levels v = 5, 11, 22 is explored. Excellent agreement is found between the TDSCF and the exact evolution of the wave packet; in particular the approximation reproduces well the dephasing events in the dynamics, and the measurable predissociation lifetimes. The results are very encouraging as to the applicability of quantum TDSCF as a quantitative tool in the study of van der Waals predissociation dynamics.

AB - The vibrational predissociation dynamics of a collinear model of the I 2(v)He cluster is studied by numerically exact time-dependent quantum mechanics, and by the time-dependent self-consistent field (TDSCF) approximation. The time evolution for the initial excitation levels v = 5, 11, 22 is explored. Excellent agreement is found between the TDSCF and the exact evolution of the wave packet; in particular the approximation reproduces well the dephasing events in the dynamics, and the measurable predissociation lifetimes. The results are very encouraging as to the applicability of quantum TDSCF as a quantitative tool in the study of van der Waals predissociation dynamics.

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DO - 10.1063/1.453063

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AN - SCOPUS:36549103087

SN - 0021-9606

VL - 87

SP - 2760

EP - 2765

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 5

ER -

Exact time-dependent quantum mechanical dissociation dynamics of I ₂He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation

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