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Microwave spectrum and structural parameters for the formamide-formic acid dimer
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10.1063/1.3501356
/content/aip/journal/jcp/133/17/10.1063/1.3501356
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3501356

Figures

Image of FIG. 1.
FIG. 1.

Formamide-formic acid complex. The angle is the sum of the for the monomer plus the deviation from the structure fit. The fifth variable is not shown; it is the z-component (out of plane coordinate) of H2.

Tables

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Table I.

Predicted and experimental values for molecular geometry parameters, rotational constants, and quadrupole coupling constants using .

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Table II.

Comparison of Mulliken charges on the atoms calculated for the monomer and the complex using in units of (e).

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Table III.

Rotational transition frequencies measured for the normal isotopologue, , and with deviations from the best fit values in megahertz.

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Table IV.

Measured rotational transition frequencies (megahertz) for four isotopologues of . The first group is a-dipole transitions and the second b-dipole transitions.

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Table V.

Experimental rotational constants (megahertz) and centrifugal distortion (kilohertz) constants. Values in square brackets [ ] were held constant.

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Table VI.

Experimental rotational and quadrupole coupling constants for and in megahertz except for N (number of lines) and .

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Table VII.

Best fit results for the adjustable parameters used in the structure fit.

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Table VIII.

Atomic coordinates in the principal-axis system determined by the least-squares structure fit, Kraitchman analysis, and as predicted by CCSD in angstrom.

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/content/aip/journal/jcp/133/17/10.1063/1.3501356
2010-11-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Microwave spectrum and structural parameters for the formamide-formic acid dimer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3501356
10.1063/1.3501356
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