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Effects of isotopic substitution on the rotational spectra and potential splitting in the complex: Improved measurements for and , new measurements for the mixed isotopic forms, and ab initio calculations of the energy separation
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10.1063/1.2973638
/content/aip/journal/jcp/129/10/10.1063/1.2973638
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/10/10.1063/1.2973638

Figures

Image of FIG. 1.
FIG. 1.

An energy level diagram of an OH complex showing the effect of on the ground and first excited state energy levels between (left) and (right).

Image of FIG. 2.
FIG. 2.

A single hyperfine component in the spectrum of . Frequency values are in MHz. This spectrum represents the average of 500 gas pulses with six free induction decay signals recorded per pulse.

Image of FIG. 3.
FIG. 3.

optimized geometry for (ground), , , and states.

Image of FIG. 4.
FIG. 4.

Diagram of internal motions considered. The rotations shown are about the monomers’ centers of mass. (a) Rotation of about an axis parallel to the -axis. Counterclockwise rotation corresponds to an increasing value of . (b) In-plane rotation of OH about an axis parallel to the -axis. (c) Out-of-plane rotation of OH about an axis parallel to the -axis.

Image of FIG. 5.
FIG. 5.

Plot of (in ) vs for rotation of about an axis parallel to the -axis and through its center of mass. corresponds to the state of the hydroxyl radical. Asterisks and circles indicate the and energies, respectively, diamonds and squares indicate the MCRI and energies, respectively, and triangles and crosses indicate the CASSCF and energies, respectively.

Image of FIG. 6.
FIG. 6.

Plot of (in ) vs for rotation of OH radical about an axis parallel to the -axis and through the center of mass of OH (in-plane rotation through angle ). corresponds to the state of the hydroxyl radical. Asterisks and circles indicate the and energies, respectively, diamonds and squares indicate the MCRI and energies, respectively, and triangles and crosses indicate the CASSCF and energies, respectively. Note that the energies are partially obscured by the MRCI energies.

Image of FIG. 7.
FIG. 7.

Plot of (in ) vs for rotation of OH radical about an axis parallel to the -axis and through its center of mass (out-of-plane rotation). Triangles and crosses indicate the CASSCF and states, respectively.

Image of FIG. 8.
FIG. 8.

Plot of (in ) vs for rotation of about an axis parallel to the -axis and through its center of mass. Triangles, circles, and diamonds indicate results obtained using the CASSCF, MRCI, and methods, respectively.

Image of FIG. 9.
FIG. 9.

Plot of (in ) vs for rotation of OH radical about an axis parallel to the -axis and through its center of mass (in-plane rotation). Triangles, circles, and diamonds indicate results obtained using the CASSCF, MRCI, and methods, respectively.

Image of FIG. 10.
FIG. 10.

Plot of (in ) vs for rotation of OH radical about an axis parallel to the -axis and through its center of mass (out-of-plane rotation). Triangles indicate results obtained using the CASSCF method.

Tables

Generic image for table
Table I.

Observed microwave transitions of .

Generic image for table
Table II.

Spectroscopic constants for isotopic forms of .

Generic image for table
Table III.

Comparison of binding energies for the two electronic states calculated without spin-orbit coupling.

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/content/aip/journal/jcp/129/10/10.1063/1.2973638
2008-09-09
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of O18 isotopic substitution on the rotational spectra and potential splitting in the OH–OH2 complex: Improved measurements for O16H–O16H2 and O18H–O18H2, new measurements for the mixed isotopic forms, and ab initio calculations of the A2′-A2″ energy separation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/10/10.1063/1.2973638
10.1063/1.2973638
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