The validity of time-dependent self-consistent field approximation for non-stationary vibrational bound states of quantum clusters

Zhiming Li; R. Benny Gerber

doi:10.1016/0009-2614(95)00826-P

The validity of time-dependent self-consistent field approximation for non-stationary vibrational bound states of quantum clusters

Zhiming Li^*, R. Benny Gerber

^*Corresponding author for this work

Institute of Chemistry

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

6 Scopus citations

Abstract

The time-dependent self-consistent field (TDSCF) approximation is applied to the coupled-mode vibrational dynamics of highly anharmonic quantum clusters, and its validity and accuracy for such systems are tested against exact quantum calculations. The calculations are pursued for bound but non-stationary states of collinear models of (Ne)₃ and B(H₂)₂. It is found that for a short timescale (t ≤ 1 ps) the TDSCF approximation is in excellent accord with the exact results. This suggests that TDSCF should be an attractive quantitative approach for the short timescale vibrational dynamics of highly anharmonic quantum clusters.

Original language	English
Pages (from-to)	257-263
Number of pages	7
Journal	Chemical Physics Letters
Volume	243
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(95)00826-P
State	Published - 15 Sep 1995

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abstract = "The time-dependent self-consistent field (TDSCF) approximation is applied to the coupled-mode vibrational dynamics of highly anharmonic quantum clusters, and its validity and accuracy for such systems are tested against exact quantum calculations. The calculations are pursued for bound but non-stationary states of collinear models of (Ne)3 and B(H2)2. It is found that for a short timescale (t ≤ 1 ps) the TDSCF approximation is in excellent accord with the exact results. This suggests that TDSCF should be an attractive quantitative approach for the short timescale vibrational dynamics of highly anharmonic quantum clusters.",

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AB - The time-dependent self-consistent field (TDSCF) approximation is applied to the coupled-mode vibrational dynamics of highly anharmonic quantum clusters, and its validity and accuracy for such systems are tested against exact quantum calculations. The calculations are pursued for bound but non-stationary states of collinear models of (Ne)3 and B(H2)2. It is found that for a short timescale (t ≤ 1 ps) the TDSCF approximation is in excellent accord with the exact results. This suggests that TDSCF should be an attractive quantitative approach for the short timescale vibrational dynamics of highly anharmonic quantum clusters.

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The validity of time-dependent self-consistent field approximation for non-stationary vibrational bound states of quantum clusters

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