Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions

Soo Young Kim; Sharon Hammes-Schiffer

doi:10.1063/1.1592509

Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions

Soo Young Kim, Sharon Hammes-Schiffer

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

67 Scopus citations

Abstract

The methodology for treating both the hydrogen and the donor-acceptor vibrational motions quantum mechanically within the framework of MQDT (molecular dynamics with quantum transitions) was developed. This method was applied to the model proton transfer reaction AH-B⇌^--⁺HB in liquid methyl chloride for a linear AHB complex. Rate constants and kinetic isotope effects usually obtained with 1D and 2D adiabatic and nonadiabatic quantum/classical methods were observed.

Original language	English (US)
Pages (from-to)	4389-4398
Number of pages	10
Journal	Journal of Chemical Physics
Volume	119
Issue number	8
DOIs	https://doi.org/10.1063/1.1592509
State	Published - Aug 22 2003
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1592509

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title = "Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions",

abstract = "The methodology for treating both the hydrogen and the donor-acceptor vibrational motions quantum mechanically within the framework of MQDT (molecular dynamics with quantum transitions) was developed. This method was applied to the model proton transfer reaction AH-B⇌--+HB in liquid methyl chloride for a linear AHB complex. Rate constants and kinetic isotope effects usually obtained with 1D and 2D adiabatic and nonadiabatic quantum/classical methods were observed.",

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AB - The methodology for treating both the hydrogen and the donor-acceptor vibrational motions quantum mechanically within the framework of MQDT (molecular dynamics with quantum transitions) was developed. This method was applied to the model proton transfer reaction AH-B⇌--+HB in liquid methyl chloride for a linear AHB complex. Rate constants and kinetic isotope effects usually obtained with 1D and 2D adiabatic and nonadiabatic quantum/classical methods were observed.

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Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions

Abstract

All Science Journal Classification (ASJC) codes

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