State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?

State-of-the-art full dimensional state-to-state quantum dynamics reveal a startling observation in which the DOH(νOH = 1) molecule reacts with a H atom to produce a vibrationless OH product. This interesting observation is attributed to a small OD excited local-mode component in the reactant wavefunction.

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Direct picosecond time resolution of unimolecular reactions initiated by local mode excitation

The Journal of Chemical Physics ◽

10.1063/1.450443 ◽

1986 ◽

Vol 84 (3) ◽

pp. 1932-1933 ◽

Cited By ~ 57

Author(s):

N. F. Scherer ◽

F. E. Doany ◽

A. H. Zewail ◽

J. W. Perry

Keyword(s):

Time Resolution ◽

Local Mode ◽

Unimolecular Reactions ◽

Mode Excitation

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Applications of a simple dynamical model to the reaction path Hamiltonian: tunneling corrections to rate constants, product state distributions, line widths of local mode overtones, and mode specificity in unimolecular decomposition

The Journal of Physical Chemistry ◽

10.1021/j100209a020 ◽

1982 ◽

Vol 86 (12) ◽

pp. 2244-2251 ◽

Cited By ~ 41

Author(s):

Charles J. Cerjan ◽

Shenghua Shi ◽

William H. Miller

Keyword(s):

Rate Constants ◽

Reaction Path ◽

Dynamical Model ◽

Local Mode ◽

Product State ◽

Unimolecular Decomposition ◽

Line Widths ◽

Simple Dynamical Model ◽

Reaction Path Hamiltonian ◽

Mode Specificity

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A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

Theoretical Chemistry Accounts ◽

10.1007/s00214-014-1555-9 ◽

2014 ◽

Vol 133 (10) ◽

Cited By ~ 6

Author(s):

Yan Wang ◽

Jun Li ◽

Hua Guo ◽

Minghui Yang

Keyword(s):

Normal Mode ◽

Quantum Dynamics ◽

Local Mode ◽

Comparison Study ◽

Reactant Molecule ◽

Mode Versus

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Local Mode Excitation for Time Resolved Unimolecular Decay Studies

Laser Chemistry ◽

10.1155/lc.2.321 ◽

1983 ◽

Vol 2 (5-6) ◽

pp. 321-333 ◽

Cited By ~ 3

Author(s):

T. R. Rizzo ◽

B. D. Cannon ◽

E. S. McGinley ◽

F. F. Crim

Keyword(s):

Hydrogen Peroxide ◽

Laser Excitation ◽

Local Mode ◽

Unimolecular Reaction ◽

Time Resolved ◽

Mode Excitation ◽

Excited Molecules

Laser excitation of overtone vibrations is a useful technique for selectively preparing molecules for state-selected unimolecular reaction studies. In addition, these studies provide new data on overtone vibration transitions in the excited molecules. Data obtained from state-selected unimolecular decay experiments and photoacoustic measurements provide local mode parameters for overtone vibrations in tetramethyldioxetane, t-butylalcohol, t-butylhydroperoxide, and hydrogen peroxide.

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ChemInform Abstract: LOCAL MODE EXCITATION AND DIRECT UNIMOLECULAR REACTION RATE MEASUREMENTS IN TETRAMETHYLDIOXETANE

Chemischer Informationsdienst ◽

10.1002/chin.198145125 ◽

1981 ◽

Vol 12 (45) ◽

Author(s):

B. D. CANNON ◽

F. F. CRIM

Keyword(s):

Reaction Rate ◽

Local Mode ◽

Unimolecular Reaction ◽

Mode Excitation

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A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation

Chemical Science ◽

10.1039/c5sc03472h ◽

2016 ◽

Vol 7 (1) ◽

pp. 261-265 ◽

Cited By ~ 23

Author(s):

Shu Liu ◽

Dong H. Zhang

Keyword(s):

Excited States ◽

Quantum Dynamics ◽

Local Mode ◽

Title Reaction ◽

Vibrationally Excited ◽

State Study

Here we report the first full-dimensional state-to-state study for the title reaction with H2O in the ground and the first symmetric and asymmetric stretching excited states..

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