Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants

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Location: Deutsche Nationalbibliothek Frankfurt am Main

Extent: Online-Ressource

Language: Englisch

Bibliographic citation: In: In: Theoretica Chimica Acta (1993) 86, 429-437.

Classification: Physik

Keyword: Organische Chemie

Event: Veröffentlichung

(where): Würzburg

(who): Universität Würzburg

(when): 2011

Creator: Engels, Bernd

URN: urn:nbn:de:bvb:20-opus-58973

Rights: Der Zugriff auf das Objekt ist unbeschränkt möglich.

Last update: 14.08.2025, 2:52 PM CEST

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Engels, Bernd
Universität Würzburg

Time of origin

2011

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Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen

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The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization

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Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen

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Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+

Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2

The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization

The hyperfine coupling constants of 19F2

Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Ab initio investigation of the hyperfine structure in the 12Πu(X2A1, A2B1) system of BH2

A Multireference Configuration Interaction Study of the Hyperfine Structure of the Molecules CCO, CNN and NCN in their triplet ground states

Ab initio investigation of the vibronic structure of the C2H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants

Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen

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Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+

Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2

The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization

The hyperfine coupling constants of 19F2

Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Ab initio investigation of the hyperfine structure in the 12Πu(X2A1, A2B1) system of BH2

A Multireference Configuration Interaction Study of the Hyperfine Structure of the Molecules CCO, CNN and NCN in their triplet ground states

Ab initio investigation of the vibronic structure of the C2H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants

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Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants

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Other Objects (12)

Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen

Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+

Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2

The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization

The hyperfine coupling constants of 19F2

Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Ab initio investigation of the hyperfine structure in the 12Πu(X2A1, A2B1) system of BH2

A Multireference Configuration Interaction Study of the Hyperfine Structure of the Molecules CCO, CNN and NCN in their triplet ground states

Ab initio investigation of the vibronic structure of the C2H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants

Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen

Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+

Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2

The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization

The hyperfine coupling constants of 19F2

Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Ab initio investigation of the hyperfine structure in the 12Πu(X2A1, A2B1) system of BH2

A Multireference Configuration Interaction Study of the Hyperfine Structure of the Molecules CCO, CNN and NCN in their triplet ground states

Ab initio investigation of the vibronic structure of the C2H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants

Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen

Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 12Πu electronic state of CH2+

Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD and ND2

The hyperfine coupling constants of the X3 Σ- state of NH : Inftuence of polarization functions and configuration space on thedescription of spin polarization

The hyperfine coupling constants of 19F2

Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Ab initio investigation of the hyperfine structure in the 12Πu(X2A1, A2B1) system of BH2

A Multireference Configuration Interaction Study of the Hyperfine Structure of the Molecules CCO, CNN and NCN in their triplet ground states

Ab initio investigation of the vibronic structure of the C2H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants

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