# Exact time-dependent quantum mechanical dissociation dynamics of I2He: 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 I2(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.

- Authors:

- Publication Date:

- Research Org.:
- Department of Physical Chemistry and The Fritz Haber Research Center for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel

- OSTI Identifier:
- 6295668

- Resource Type:
- Journal Article

- Journal Name:
- J. Chem. Phys.; (United States)

- Additional Journal Information:
- Journal Volume: 87:5

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HELIUM COMPLEXES; DISSOCIATION; PREDISSOCIATION; IODINE COMPLEXES; ADDUCTS; HELIUM; IODINE; QUANTUM MECHANICS; SELF-CONSISTENT FIELD; TIME DEPENDENCE; VIBRATIONAL STATES; COMPLEXES; ELEMENTS; ENERGY LEVELS; EXCITED STATES; FLUIDS; GASES; HALOGENS; MECHANICS; NONMETALS; RARE GASES; 400201* - Chemical & Physicochemical Properties

### Citation Formats

```
Bisseling, R H, Kosloff, R, Gerber, R B, Ratner, M A, Gibson, L, and Cerjan, C.
```*Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation*. United States: N. p., 1987.
Web. doi:10.1063/1.453063.

```
Bisseling, R H, Kosloff, R, Gerber, R B, Ratner, M A, Gibson, L, & Cerjan, C.
```*Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation*. United States. doi:10.1063/1.453063.

```
Bisseling, R H, Kosloff, R, Gerber, R B, Ratner, M A, Gibson, L, and Cerjan, C. Tue .
"Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation". United States. doi:10.1063/1.453063.
```

```
@article{osti_6295668,
```

title = {Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation},

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

abstractNote = {The vibrational predissociation dynamics of a collinear model of the I2(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.},

doi = {10.1063/1.453063},

journal = {J. Chem. Phys.; (United States)},

number = ,

volume = 87:5,

place = {United States},

year = {1987},

month = {9}

}

DOI: 10.1063/1.453063

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