Quantum dynamics study of torsional excitation of glycine in collision with hydrogen atom on ab initio potential energy surface

Da W. Zhang, Ming L. Wang, John Zhang

Research output: Contribution to journalArticle

Abstract

Quantum mechanical study has been carried out to investigate C-C torsional excitation in glycine via collisional energy transfer with hydrogen atom. In this study, ab initio calculation is carried out to generate potential energies on a two-dimensional grid (torsional angle and radial coordinate) for given fixed orientational angle (θ, Φ). These discrete energies are fitted with a local linear least-squares method to generate potential energies at any given point in two-dimensional space for dynamics calculation. Time-dependent quantum wave packet calculation is employed to study energy transfer to the C-C torsional mode of glycine, and state-to-state transition probabilities are obtained for different initial angles of collision. Strong angle-dependent energy transfer is observed from the calculation. Although the total energy transferred to the torsional mode is small, collision from certain angles can result in relatively large conformational change in torsion by as much as 30° degrees.

Original languageEnglish (US)
Pages (from-to)7106-7111
Number of pages6
JournalJournal of Physical Chemistry A
Volume107
Issue number37
DOIs
StatePublished - Sep 18 2003

Fingerprint

Potential energy surfaces
glycine
Glycine
Hydrogen
hydrogen atoms
potential energy
Energy transfer
Atoms
collisions
Potential energy
excitation
energy transfer
Wave packets
Torsional stress
least squares method
transition probabilities
wave packets
torsion
grids
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Quantum dynamics study of torsional excitation of glycine in collision with hydrogen atom on ab initio potential energy surface. / Zhang, Da W.; Wang, Ming L.; Zhang, John.

In: Journal of Physical Chemistry A, Vol. 107, No. 37, 18.09.2003, p. 7106-7111.

Research output: Contribution to journalArticle

@article{f58a9017722a430c87904b09b941f849,
title = "Quantum dynamics study of torsional excitation of glycine in collision with hydrogen atom on ab initio potential energy surface",
abstract = "Quantum mechanical study has been carried out to investigate C-C torsional excitation in glycine via collisional energy transfer with hydrogen atom. In this study, ab initio calculation is carried out to generate potential energies on a two-dimensional grid (torsional angle and radial coordinate) for given fixed orientational angle (θ, Φ). These discrete energies are fitted with a local linear least-squares method to generate potential energies at any given point in two-dimensional space for dynamics calculation. Time-dependent quantum wave packet calculation is employed to study energy transfer to the C-C torsional mode of glycine, and state-to-state transition probabilities are obtained for different initial angles of collision. Strong angle-dependent energy transfer is observed from the calculation. Although the total energy transferred to the torsional mode is small, collision from certain angles can result in relatively large conformational change in torsion by as much as 30° degrees.",
author = "Zhang, {Da W.} and Wang, {Ming L.} and John Zhang",
year = "2003",
month = "9",
day = "18",
doi = "10.1021/jp0300290",
language = "English (US)",
volume = "107",
pages = "7106--7111",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "37",

}

TY - JOUR

T1 - Quantum dynamics study of torsional excitation of glycine in collision with hydrogen atom on ab initio potential energy surface

AU - Zhang, Da W.

AU - Wang, Ming L.

AU - Zhang, John

PY - 2003/9/18

Y1 - 2003/9/18

N2 - Quantum mechanical study has been carried out to investigate C-C torsional excitation in glycine via collisional energy transfer with hydrogen atom. In this study, ab initio calculation is carried out to generate potential energies on a two-dimensional grid (torsional angle and radial coordinate) for given fixed orientational angle (θ, Φ). These discrete energies are fitted with a local linear least-squares method to generate potential energies at any given point in two-dimensional space for dynamics calculation. Time-dependent quantum wave packet calculation is employed to study energy transfer to the C-C torsional mode of glycine, and state-to-state transition probabilities are obtained for different initial angles of collision. Strong angle-dependent energy transfer is observed from the calculation. Although the total energy transferred to the torsional mode is small, collision from certain angles can result in relatively large conformational change in torsion by as much as 30° degrees.

AB - Quantum mechanical study has been carried out to investigate C-C torsional excitation in glycine via collisional energy transfer with hydrogen atom. In this study, ab initio calculation is carried out to generate potential energies on a two-dimensional grid (torsional angle and radial coordinate) for given fixed orientational angle (θ, Φ). These discrete energies are fitted with a local linear least-squares method to generate potential energies at any given point in two-dimensional space for dynamics calculation. Time-dependent quantum wave packet calculation is employed to study energy transfer to the C-C torsional mode of glycine, and state-to-state transition probabilities are obtained for different initial angles of collision. Strong angle-dependent energy transfer is observed from the calculation. Although the total energy transferred to the torsional mode is small, collision from certain angles can result in relatively large conformational change in torsion by as much as 30° degrees.

UR - http://www.scopus.com/inward/record.url?scp=0141570819&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0141570819&partnerID=8YFLogxK

U2 - 10.1021/jp0300290

DO - 10.1021/jp0300290

M3 - Article

VL - 107

SP - 7106

EP - 7111

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 37

ER -