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Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of , , , and as test cases
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10.1063/1.3503763
/content/aip/journal/jcp/133/18/10.1063/1.3503763
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/18/10.1063/1.3503763
View: Tables

Tables

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Table I.

Equilibrium geometry of . Distances in angstrom and angles in degrees.

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Table II.

Equilibrium geometry of . Distances in angstrom and angles in degrees.

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Table III.

Equilibrium geometry of . Distances in angstrom and angles in degrees.

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Table IV.

Equilibrium geometry of . Distances in angstrom and angles in degrees.

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Table V.

Isotropic hfc constants of hydrogen. Values in gauss.

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Table VI.

Isotropic hfc constants of non-hydrogen atoms. Values in gauss.

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Table VII.

Isotropic hfcc’s of hydrogen in : effect of geometry [calculations performed at the CCSD(T) level]. Values in gauss.

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Table VIII.

Isotropic hfcc’s in : effect of geometry [CCSD(T) calculations employing the aCVQZ_et5 basis]. Values in gauss.

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Table IX.

Anisotropic hfc constants for hydrogen atoms. Values in gauss.

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Table X.

Anisotropic hfc constants for non-hydrogen atoms. Values in gauss.

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Table XI.

Vibrational corrections to isotropic hyperfine coupling constants [computed by applying Eq. (16) to Eqs. (14) and (15): the surviving terms as well as the total correction are given for each atom and each molecule; see text for all details]. Values in gauss.

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Table XII.

Hyperfine coupling constants: comparison to experiment [following the experimental convention, isotropic hcc’s are denoted and anisotropic hcc’s (in the principal inertia system) ]. Values in megahertz.

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/content/aip/journal/jcp/133/18/10.1063/1.3503763
2010-11-08
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/18/10.1063/1.3503763
10.1063/1.3503763
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