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Computational study of the linear proton bound ion–molecule complexes of HCNH+ with HCN and HNC
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10.1063/1.4811834
/content/aip/journal/jcp/139/1/10.1063/1.4811834
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/1/10.1063/1.4811834

Figures

Image of FIG. 1.
FIG. 1.

The optimized geometry of the HCNH–NCH complex from the CCSD(T)/aug-cc-pV5Z level of theory.

Image of FIG. 2.
FIG. 2.

NBO visualization of the highest energy interaction from NBO calculations of the HCNH–NCH complex done at the CCSD(T)/aug-cc-pVDZ level of theory.

Image of FIG. 3.
FIG. 3.

The optimized geometry of the HNCH–CNH complex from the CCSD(T)/aug-cc-pV5Z level of theory.

Image of FIG. 4.
FIG. 4.

NBO visualization of the highest energy interaction from NBO calculations of the HNCH–CNH complex done at the CCSD(T)/aug-cc-pVDZ level of theory.

Image of FIG. 5.
FIG. 5.

The optimized geometry of the HNCH–NCH complex from the CCSD(T)/aug-cc-pV5Z level of theory.

Image of FIG. 6.
FIG. 6.

NBO visualization of the highest energy interaction from NBO calculations of the HNCH–NCH complex done at the CCSD(T)/aug-cc-pVDZ level of theory.

Tables

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Table I.

Total energies (hartrees) of precursor molecules and selected uncorrected and ZPE corrected reaction energies (kcal mol). D uncorrected/D includes ZPE corrections.

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Table II.

Geometries of precursor molecules (Å).

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Table III.

Predicted vibrational frequencies of precursor molecules (cm).

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Table IV.

Rotational constants (MHz).

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Table V.

Total energies of HCNH complexes with HCN and HNC (hartrees).

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Table VI.

Uncorrected and ZPE corrected binding energies of HCNH complexes (kcal mol). D uncorrected/D includes ZPE corrections.

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Table VII.

Geometric properties of HCNH + HCN/HNC complexes (Å).

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Table VIII.

Predicted vibrational frequencies of HCNH–N′C′H complex (cm).

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Table IX.

Summary of the major stabilizing interactions in the complexes of HCNH with HCN and HNC.

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Table X.

Predicted vibrational frequencies of HNCH–C′N′H complex (cm).

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Table XI.

Predicted vibrational frequencies of HNCH–N′C′H complex (cm).

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/content/aip/journal/jcp/139/1/10.1063/1.4811834
2013-07-02
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computational study of the linear proton bound ion–molecule complexes of HCNH+ with HCN and HNC
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/1/10.1063/1.4811834
10.1063/1.4811834
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