1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Classical dynamics of state-resolved hyperthermal O(3P) + H2O(1A1) collisions
Rent:
Rent this article for
USD
10.1063/1.4790589
/content/aip/journal/jcp/138/7/10.1063/1.4790589
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790589

Figures

Image of FIG. 1.
FIG. 1.

Potential energies for O(3P) + H2O(1A1) using the BSRG surface of Refs. 7 and 8 , and 19 and the CBBB lowest energy triplet (S1) surface of Ref. 3 . In (a) and (b) H2O is held near its equilibrium geometry ROH = 1.83 a.u., θHOH = 1.82 rad and the O-atom is moved in the H2O plane. In (c) and (d) the H2O geometry corresponds to bond lengths of ROH1 = 1.83au and ROH2 = 2.40 a.u., and an angle θHOH = 1.82 rad. The O-atom is moved in the H2O plane.

Image of FIG. 2.
FIG. 2.

Fundamental vibrational excitation cross sections for O + H2O collisions using the BRSG surface. Please see text for description of data.

Image of FIG. 3.
FIG. 3.

Contour plots of the log10 of the vibrational excitation probabilities normalized to 1.0 for each sub-panel versus the bending and averaged stretching vibrational actions using the BSRG surface.

Image of FIG. 4.
FIG. 4.

Vibrational cross sections for O + H2O collisions with the BSRG surface: (a) Vibrational energy distribution cross sections (m2/kcal mol−1) at 2, 4, 6, and 8 km s−1 for QCT ZP1. (b) Vibrational excitation cross sections at 8 km s−1 and 6 km s−1 for QCT GB. (c) Angular distribution cross sections for the low-lying H2O vibrational modes at 8 km s−1 for QCT GB.

Image of FIG. 5.
FIG. 5.

Rotational cross sections for O + H2O collisions with the BSRG surface. (a) J-resolved cross sections versus collision energy; below 4 kcal mol−1, results are shown from Ref. 25 , (b) J-resolved cross sections at a number of collision velocities, (c) J-resolved cross sections for the ground and vibrational fundamental modes at 8 km s−1, and (d) Rotational energy distributions for the ground and vibrational fundamental modes at 8 km s−1.

Image of FIG. 6.
FIG. 6.

Vibrational excitation cross sections for O + H2O collisions. (a) excitation to the (010) state, (b) excitation to the (100) state, and (c) excitation to the (001) state. Black lines with circles (CBBB GB) denotes Gaussian binned results using the CBBB surfaces; red lines with squares (CBBB ZP0) denotes conventional histogram and no zero-point algorithm using the CBBB surfaces; blue lines with triangles (BRSG GB) denote present QCT Gaussian binned results using the BRSG surface; purple lines denote results from Ref. 7 ; purple lines with symbols are tabulated; purple lines without symbols are a function fit; green lines with diamonds (VCC-IOS) are the approximate scattering results Johnson; 9 cyan blue symbols (Dunn et al.) are shock tube measurements from Dunn et al. 6

Image of FIG. 7.
FIG. 7.

Vibrational cross sections for O + H2O collisions with the CBBB surfaces: (a) Vibrational energy distribution cross sections (m2/kcal mol−1) at 2, 4, 6, 8, and 10 km s−1 for QCT ZP1. (b) Vibrational excitation cross sections at 6, 8, and 10 km s−1 for QCT ACT GB. (c) Angular distribution cross sections for low-lying H2O vibrational modes at 8 km s−1 for QCT ACT GB.

Image of FIG. 8.
FIG. 8.

Rotational cross sections for O + H2O collisions with the CBBB surfaces leading to excited H2O. (a) J-resolved cross sections at a number of collision velocities, (b) J-resolved cross sections for the (000), (010), and (001) modes at 8 km s−1, (c) Rotational energy distributions for the (000), (010), and (001) modes at 8 km s−1.

Image of FIG. 9.
FIG. 9.

(a) The total reactive cross sections versus collision velocity (b) The opacity function versus impact parameter at 10 km s‑1 for each reactive channel.

Image of FIG. 10.
FIG. 10.

Vibrational cross sections for formation of OH + OH using the CBBB surfaces. (a) Vibrational energy distributions. (b) Vibrationally resolved cross sections.

Image of FIG. 11.
FIG. 11.

Rotational cross sections for O + H2O collisions with the CBBB surfaces leading to OH + OH. (a) J resolved cross sections summed over vibrational states, (b) the ro-vibrationally resolved cross sections for the ground and first excited states at 8 km s−1, and (c) rotational energy distributions for OH (v = 0,1,2,3) at 8 km s−1.

Image of FIG. 12.
FIG. 12.

Vibrational cross sections for O + H2O collisions with the CBBB surfaces leading to H + OOH. (a) Vibrational energy distributions for the X and A states of OOH at 10 km s−1. (b) Vibrationally resolved cross sections at 10 km s‑1. (c) The differential angular cross section for the (000), (001), and (010) states at 10 km s−1.

Image of FIG. 13.
FIG. 13.

Rotational cross sections for O + H2O collisions with the CBBB surfaces leading to H + OOH. (a) J-resolved cross section for OOH at 10 km s‑1. (b) Rotational energy distributions of OOH at 10 km s−1. (c) Rotational energy of OOH as a prolate symmetric top versus J.

Image of FIG. 14.
FIG. 14.

(a) Rate constants for the reaction of O + H2O → OH + OH in m3 molecule‑1 s‑1 as a function of temperature in Kelvin. The legend notation is as follows: JCP2010 are the present CBBB results. JCP2005 are the results of Ref. 33 . LIF 1991 is from Ref. 35 . TSA 1986 is from Ref. 36 . (b) Rate constants for the reaction of OH + OH → O + H2O in m3 molecule‑1 s‑1 as a function of temperature in Kelvin. JCP2010 refers to the present CBBB results. WOO 1995 is from Ref. 38 . BAU 1992 is from Ref. 37 . TSA 1986 is from Ref. 36 .

Tables

Generic image for table
Table I.

Parameters used in QCT calculations. (“z.p.'' denotes zero point.)

Generic image for table
Table II.

Frequencies (cm−1) and equilibrium geometries (a.u., radians) of reactants and products. The BRSG and CBBB frequencies are harmonic frequencies determined from these surfaces. The literature value frequencies are derived from measurements for excitation of fundamental modes and therefore include anharmonic and higher order contributions.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/7/10.1063/1.4790589
2013-02-15
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Classical dynamics of state-resolved hyperthermal O(3P) + H2O(1A1) collisions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790589
10.1063/1.4790589
SEARCH_EXPAND_ITEM