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Experimental and theoretical study of CO collisions with - and -terminated self-assembled monolayers
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10.1063/1.3072012
/content/aip/journal/jcp/130/8/10.1063/1.3072012
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/8/10.1063/1.3072012

Figures

Image of FIG. 1.
FIG. 1.

The orientations investigated with ab initio calculations in this work. Carbon atoms are brown and oxygen atoms are red.

Image of FIG. 2.
FIG. 2.

Calculated intermolecular potential energy for the system as a function of CO center-of-mass, C, distance. The displayed curves are for the approach that yields the deepest van der Waals well [approach (i) in Fig. 1]. MP2/CBS corresponds to a complete basis set limit estimate based on MP2 energies. Note that the CCSD(T)/aug-cc-pVDZ and MP2/aug-cc-pVDZ data overlap within the thickness of the plotted curves.

Image of FIG. 3.
FIG. 3.

Calculated intermolecular potential energy for the system as a function of CO center-of-mass–C distance. The displayed curves are for the approach that yields the deepest van der Waals well [approach (c) in Fig. 1]. MP2/CBS corresponds to a complete basis set limit estimate based on MP2 energies.

Image of FIG. 4.
FIG. 4.

Comparison of fp-CCSD(T)/CBS and analytic intermolecular potential-energy surfaces of CO approaches to the and molecules. (a)–(i) correspond to the approach geometries shown in Fig. 1. ○ , ab initio data;—, fit; ◻ , ab initio data; , fit

Image of FIG. 5.
FIG. 5.

Measured (symbols) and calculated (lines) product translational energy distributions in collisions of CO with the indicated SAMs at and . Note that the experimental distributions correspond to those molecules which scatter from the SAM in a ±0.5° acceptance window in the in-plane, forward-scattering specular direction , while the calculated distributions include the scattering flux integrated over all final angles. The distributions are normalized to unit area.

Image of FIG. 6.
FIG. 6.

Calculated average final translational energies as a function of the final scattering angle in collisions of CO with the indicated SAMs . The arrow corresponds to the scattering angle at which the experimental results were obtained. The symbols correspond to the average final translational energies determined from experiment (circle, ; triangle, ).

Image of FIG. 7.
FIG. 7.

Calculated final translational energy distributions for collisions of Ne, CO, and Ar with a (a) and a (b) at and . The distributions are normalized to unit area. Data for Ne and Ar are from Ref. 18

Image of FIG. 8.
FIG. 8.

Final CO rotational distributions for various initial rotational states when scattering from (a) - and (b) at and .

Image of FIG. 9.
FIG. 9.

Total energy deposited into the indicated SAM surfaces as a function of CO initial rotational energy. and .

Image of FIG. 10.
FIG. 10.

Calculated CO final translational energy distributions as a function of collision energy scattering from (a) and (b) with a angle of incidence.

Tables

Generic image for table
Table I.

Parameters of the Buckingham potential describing the CO/SAM interactions. (Units are such that if internuclear distances are given in Å, then the potential energy is in kcal/mol.)

Generic image for table
Table II.

Comparison of ab initio and analytic energy and geometry of the van der Waals mimima for , systems. (Energies below the asymptote in . Values between parentheses correspond to the distance between the centers of mass of the pairs in angstroms. The ab initio data correspond to fp-CCSD(T)/CBS values.)

Generic image for table
Table III.

Comparison of intermolecular interaction parameters for CO– and rare-gas and systems.

Generic image for table
Table IV.

Scattering properties as a function of initial CO rovibrational state in collisions of CO with - and . (30° incident angle; collision energy. Values within parentheses correspond to averages considering only those molecules undergoing a direct mechanism.)

Generic image for table
Table V.

Scattering properties as a function of collision energy in collisions of CO with - and . (30° incident angle; CO states: , ; values within parentheses correspond to averages considering only those molecules undergoing a direct mechanism.)

Generic image for table
Table VI.

Final CO properties as a function of the incident angle in collisions with - and . ( collision energy and CO vibrational state. Values within parentheses correspond to averages considering only those molecules undergoing a direct mechanism.)

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/content/aip/journal/jcp/130/8/10.1063/1.3072012
2009-02-24
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Experimental and theoretical study of CO collisions with CH3- and CF3-terminated self-assembled monolayers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/8/10.1063/1.3072012
10.1063/1.3072012
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