Full-dimensional quantum dynamics calculation for D2+CN reaction

Wei Zhu; John Z.H. Zhang; D. H. Zhang

doi:10.1016/S0009-2614(98)00636-8

Full-dimensional quantum dynamics calculation for D₂+CN reaction

Wei Zhu, John Z.H. Zhang, D. H. Zhang

Chemistry

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

Abstract

In this communication, accurate quantum dynamics calculation for the benchmark tetraatomic reaction of D₂+CN on an ab initio potential energy surface is reported, and the result of the calculation is analyzed and compared to experiments. The present first principle quantum dynamics study provides fundamental insight to chemical reactions at unprecedented levels of accuracy and detail.

Original language	English (US)
Pages (from-to)	46-50
Number of pages	5
Journal	Chemical Physics Letters
Volume	292
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)00636-8
State	Published - Jul 31 1998

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(98)00636-8

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title = "Full-dimensional quantum dynamics calculation for D2+CN reaction",

abstract = "In this communication, accurate quantum dynamics calculation for the benchmark tetraatomic reaction of D2+CN on an ab initio potential energy surface is reported, and the result of the calculation is analyzed and compared to experiments. The present first principle quantum dynamics study provides fundamental insight to chemical reactions at unprecedented levels of accuracy and detail.",

author = "Wei Zhu and Zhang, {John Z.H.} and Zhang, {D. H.}",

note = "Funding Information: This work is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, U.S. Department of Energy, under Grant No. DE-FG02-94ER14453. Partial support from the Petroleum Research Fund, administered by the American Chemical Society is also acknowledged. DHZ acknowledges partial support of this work by the Academic Research Grant RP970632, National University of Singapore. ",

year = "1998",

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doi = "10.1016/S0009-2614(98)00636-8",

language = "English (US)",

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journal = "Chemical Physics Letters",

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T1 - Full-dimensional quantum dynamics calculation for D2+CN reaction

AU - Zhu, Wei

AU - Zhang, John Z.H.

AU - Zhang, D. H.

N1 - Funding Information: This work is supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, U.S. Department of Energy, under Grant No. DE-FG02-94ER14453. Partial support from the Petroleum Research Fund, administered by the American Chemical Society is also acknowledged. DHZ acknowledges partial support of this work by the Academic Research Grant RP970632, National University of Singapore.

PY - 1998/7/31

Y1 - 1998/7/31

N2 - In this communication, accurate quantum dynamics calculation for the benchmark tetraatomic reaction of D2+CN on an ab initio potential energy surface is reported, and the result of the calculation is analyzed and compared to experiments. The present first principle quantum dynamics study provides fundamental insight to chemical reactions at unprecedented levels of accuracy and detail.

AB - In this communication, accurate quantum dynamics calculation for the benchmark tetraatomic reaction of D2+CN on an ab initio potential energy surface is reported, and the result of the calculation is analyzed and compared to experiments. The present first principle quantum dynamics study provides fundamental insight to chemical reactions at unprecedented levels of accuracy and detail.

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JF - Chemical Physics Letters

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ER -

Full-dimensional quantum dynamics calculation for D₂+CN reaction

Abstract

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