Correlations between tetrahedrally localized orbitals

Si̇nanoğlu, Oktay; Skutnik, Bolesh J.

doi:10.1016/0009-2614(68)80125-3

Cited by 21 publications

(4 citation statements)

References 17 publications

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“…While accurate ab initio calculations with suf-fiCiently large basis sets have only become possible during the last decade, many important theoretical concepts and methods have been developed earlier. 28.32-34 Many early calculations, [35][36][37][38][39] while often restricted by small basis sets, have yielded valuable information that guided work such as ours in obtaining improved estimates of pair correlation energies and their role in molecular structure.…”

Section: Resultsmentioning

confidence: 99%

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

Taylor

Bacskay

Hush

et al. 1978

The Journal of Chemical Physics

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Unlinked cluster effects in molecular electronic structure. III. Potential curve for the CN− ion and the adiabatic electron affinity of CN J. Chem. Phys. 70, 4481 (1979); 10.1063/1.437285 Unlinked cluster effects in molecular electronic structure. I. The HCN and HNC molecules Valence-shell correlation energies for the HCN and HNC molecules are analyzed into pair contributions at the independent-pair, CI, and coupled-pair level. The correlation effects for each system are very similar, and are easily related to the spatial extension and interpenetration of the localized SCF orbitals which form the reference configuration. In addition to the recently proposed "coupled-pair approximation" (CPA), two approximate methods, including the widely-used CEPA technique, are used, and the results are compared with those obtained using the full treatment. The CPA" method proposed earlier is found to give energy results in agreement with the full CPA to "chemical accuracy" (Ikcallmole); the agreement obtained with CEPA is not as good, although there is still a substantial improvement over the CI values.

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Section: Resultsmentioning

confidence: 99%

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

Taylor

Bacskay

Hush

et al. 1978

The Journal of Chemical Physics

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“…The cavitation energies in Tables 8 and 9 were obtained in the present calculation. They have reasonable accuracy from the formulas given by Sinanoglu and Pierotti methods [20][21][22]. The values calculated using these formulas are different.…”

Section: Resultsmentioning

confidence: 99%

Studies on free energies of solution and its components of thiazole amine derivatives

Sathyanarayanamoorthi¹,

Kannappan

Sukumaran

2012

Journal of Molecular Liquids

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“…Sinanoilu [27] has estimated the magnitude of the pair correlation energies wave function (Table XVII). Scaled from calculated results by a factor of 2.205 so that the calculated curve for NHB, NH,, NH; NH2-and N3- (Figure 8) passes through the "empirical" correlation energy of NH, (Table XIX) of CH, and Ne semi-empirically.…”

Section: Discussionmentioning

confidence: 99%

The generalized separated electron pair model. II. An application to NH, NH₃, NH, NH²⁻ and N³⁻

Robb

Csizmadia

1971

Int J of Quantum Chemistry

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AbstractsThe Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NHZ , NH, , NH, , NH2-and N3-. On going from NH; to N", the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. I t was apparent that the SEP model yields a set ofone-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.Le modtle des paires stpartes (SEP) ainsi que des mtthodes pour sa gtntralisation systtmatique ont t t t appliquts ? I la strie: NH; , NH, , NH, , NH2-et N3-. Pour ces moltcules il est possible avec le modtle SEP dans sa forme la plus gtntrale de retrouver 85-750,/, de l'tnergie de corrtlation intrapaire et 60-55y0 de l'tnergie de corrtlation interpaire de ce qui peut &re calcult avec la base donnte. Avec les meilleures fonctions d'onde on retrouve 45-500;, de l'tnergie de corrtlation empirique totale, ce qui doit Stre trts proche B la limite de la base. I1 est clair que le modtle SEP fournit des fonctions un tlectron qui seront trhs utiles pour amtliorer la fonction d'onde. Cela est correct mSme si le modtle SEP hi-m&me donne des tnergies trts mauvaises.Das Model1 mit getrennten Elektronenpaaren (SEP) und Methoden fur seine systematische Erweiterung sind zur Reihe NHf , NH, , NH, , NH2-und N3-angewandt worden. Fur diese Molekule gibt das sap-Modell in seiner allgemeinsten Form 85-75y0 der Intrapaarkorrelationsenergie, und 60-55% der Interpaarkorrelationsenergie die mit dem gegebenen Basissatz erhalten werden konnen. Mit den besten Wellenfunktionen erhalt man 45-50y0 der totalen empirischen Korrelationsenergie, was sehr nahe an der Grenze des Basisatzes sein sollte. Das sEP-Modell liefert Ein-Elektronenfunktionen, die fur weitere Verbesserungen sehr nutzlich sind. Dieses ist wahr auch wenn das sEP-Modell selbst sehr schlechte Energien gibt.

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Correlations between tetrahedrally localized orbitals

Cited by 21 publications

References 17 publications

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

Studies on free energies of solution and its components of thiazole amine derivatives

The generalized separated electron pair model. II. An application to NH, NH₃, NH, NH²⁻ and N³⁻

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Correlations between tetrahedrally localized orbitals

Cited by 21 publications

References 17 publications

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

Studies on free energies of solution and its components of thiazole amine derivatives

The generalized separated electron pair model. II. An application to NH, NH3, NH, NH2− and N3−

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The generalized separated electron pair model. II. An application to NH, NH₃, NH, NH²⁻ and N³⁻