Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications
The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational corr...
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E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1994 |
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| Umfang: |
6 Ill. ; 1 Tab. 29 |
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| Reproduktion: |
Wiley InterScience Backfile Collection 1832-2000 |
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| Übergeordnetes Werk: |
in: International Journal of Quantum Chemistry - New York, NY : Wiley, 49(1994) vom: Mai, Seite 675-703 |
| Übergeordnetes Werk: |
volume:49 ; year:1994 ; month:05 ; pages:675-703 ; extent:29 |
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| 520 | |a The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. | ||
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(DE-627)NLEJ162733747 DE-627 ger DE-627 rakwb eng Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications 1994 6 Ill. 1 Tab. 29 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 49(1994) vom: Mai, Seite 675-703 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:49 year:1994 month:05 pages:675-703 extent:29 http://dx.doi.org/10.1002/qua.560490512 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 49 1994 5 675-703 29 |
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(DE-627)NLEJ162733747 DE-627 ger DE-627 rakwb eng Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications 1994 6 Ill. 1 Tab. 29 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 49(1994) vom: Mai, Seite 675-703 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:49 year:1994 month:05 pages:675-703 extent:29 http://dx.doi.org/10.1002/qua.560490512 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 49 1994 5 675-703 29 |
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(DE-627)NLEJ162733747 DE-627 ger DE-627 rakwb eng Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications 1994 6 Ill. 1 Tab. 29 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 49(1994) vom: Mai, Seite 675-703 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:49 year:1994 month:05 pages:675-703 extent:29 http://dx.doi.org/10.1002/qua.560490512 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 49 1994 5 675-703 29 |
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(DE-627)NLEJ162733747 DE-627 ger DE-627 rakwb eng Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications 1994 6 Ill. 1 Tab. 29 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 49(1994) vom: Mai, Seite 675-703 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:49 year:1994 month:05 pages:675-703 extent:29 http://dx.doi.org/10.1002/qua.560490512 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 49 1994 5 675-703 29 |
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(DE-627)NLEJ162733747 DE-627 ger DE-627 rakwb eng Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications 1994 6 Ill. 1 Tab. 29 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 49(1994) vom: Mai, Seite 675-703 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:49 year:1994 month:05 pages:675-703 extent:29 http://dx.doi.org/10.1002/qua.560490512 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 49 1994 5 675-703 29 |
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Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications |
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The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. |
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The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. |
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The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">NLEJ162733747</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230505235035.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">070201s1994 xx |||||o 00| ||eng c</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)NLEJ162733747</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Sensitivity analysis of charge transfer systems: In situ quantities, intersecting state model and its implications</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">1994</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="b">6 Ill.</subfield><subfield code="b">1 Tab.</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">29</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">z</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zu</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">The states of reactants in the donor (base, B)-acceptor (acid, A) systems are examined and the charge transfer (CT) in situ sensitivities, including the chemical potential, hardness, softness, and Fukui function (FF) data, are derived within the atoms-in-molecules (AIM) resolution. Relaxational correction to the reactant CT FF vector is identified and qualitatively examined. The previously introduced intersecting state model (ISM) of the A-B systems is generalized beyond the N-restricted CT energy profile and formulated in terms of the intersecting energy paraboloids of reactants, within both uncoupled (qualitative) and coupled (quantitative) formulations; here, N is the total number of electrons. The model identifies the N-unrestricted reaction paths in the AIM electron population space, possible when the system can exchange electrons with its environment and generally corresponding to a lower activation energy. The orientation of the reactant FF vector as a function of the hardness tensor structure is qualitatively examined in a model system consisting of two populational degrees of freedom (2 df), and the resulting conclusions are used to examine the mutual orientation of the hardness ellipses of the 2 df reactants in the A-B systems. Predicted orientations and trends in activation barriers are discussed in the context of the hard-soft acids and bases principle. © 1994 John Wiley & Sons, Inc.</subfield></datafield><datafield tag="533" ind1=" " ind2=" "><subfield code="f">Wiley InterScience Backfile Collection 1832-2000</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Nalewajski, Roman F.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">in</subfield><subfield code="t">International Journal of Quantum Chemistry</subfield><subfield code="d">New York, NY : Wiley</subfield><subfield code="g">49(1994) vom: Mai, Seite 675-703</subfield><subfield code="w">(DE-627)NLEJ159071186</subfield><subfield code="w">(DE-600)1475014-4</subfield><subfield code="x">0020-7608</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:49</subfield><subfield code="g">year:1994</subfield><subfield code="g">month:05</subfield><subfield code="g">pages:675-703</subfield><subfield code="g">extent:29</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">http://dx.doi.org/10.1002/qua.560490512</subfield><subfield code="q">text/html</subfield><subfield code="z">Deutschlandweit zugänglich</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ZDB-1-WIS</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_NL_ARTICLE</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">49</subfield><subfield code="j">1994</subfield><subfield code="c">5</subfield><subfield code="h">675-703</subfield><subfield code="g">29</subfield></datafield></record></collection>
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