• Title/Summary/Keyword: One-range addition theorems

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Evaluation of Multicenter Multielectron Integrals Using One-range Addition Theorems in Terms of STOs for STOs and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices

  • Guseinov, I. I.
    • Bulletin of the Korean Chemical Society
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    • v.30 no.7
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    • pp.1539-1542
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    • 2009
  • Using one-range addition theorems for Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) introduced by the author, the series expansion formulae are derived for the multicenter multielectron integrals. The expansion coefficients occurring in these relations are presented through the overlap integrals of two STOs. The convergence of series expansion relations is tested by calculating concrete cases. The accuracy of the results is quite high for quantum number, screening constants and location of orbitals. The final results are especially useful in the calculation of multielectron properties for atoms and molecules when Hartree-Fock-Roothaan (HFR) and explicitly correlated methods are employed.

Use of Coulomb-Yukawa Like Correlated Interaction Potentials of Integer and Noninteger Indices and One-range Addition Theorems for Ψα-ETO in Evaluation of Potential of Electric Field Produced by Molecule

  • Guseinov, I.I.
    • Bulletin of the Korean Chemical Society
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    • v.30 no.11
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    • pp.2617-2620
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    • 2009
  • Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ${\psi}^{\alpha}$‒exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where $\alpha$ = 1, 0, ‒1, ‒2,${\cdots}$. The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ${\psi}^{\alpha}$‒exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.

An integrated Method of New Casuistry and Specified Principlism as Nursing Ethics Methodology (새로운 간호윤리학 방법론;통합된 사례방법론)

  • Um, Young-Rhan
    • Journal of Korean Academy of Nursing Administration
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    • v.3 no.1
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    • pp.51-64
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    • 1997
  • The purpose of the study was to introduce an integrated approach of new Casuistry and specified principlism in resolving ethical problems and studying nursing ethics. In studying clinical ethics and nursing ethics, there is no systematic research method. While nurses often experience ethical dilemmas in practice, much of previous research on nursing ethics has focused merely on describing the existing problems. In addition, ethists presented theoretical analysis and critics rather than providing the specific problems solving strategies. There is a need in clinical situations for an integrated method which can provide the objective description for existing problem situations as well as specific problem solving methods. We inherit two distinct ways of discussing ethical issues. One of these frames these issues in terms of principles, rules, and other general ideas; the other focuses on the specific features of particular kinds of moral cases. In the first way general ethical rules relate to specific moral cases in a theoretical manner, with universal rules serving as "axioms" from which particular moral judgments are deduced as theorems. In the seconds, this relation is frankly practical. with general moral rules serving as "maxims", which can be fully understood only in terms of the paradigmatic cases that define their meaning and force. Theoretical arguments are structured in ways that free them from any dependence on the circumstances of their presentation and ensure them a validity of a kind that is not affected by the practical context of use. In formal arguments particular conclusions are deduced from("entailed by") the initial axioms or universal principles that are the apex of the argument. So the truth or certainty that attaches to those axioms flows downward to the specific instances to be "proved". In the language of formal logic, the axioms are major premises, the facts that specify the present instance are minor premises, and the conclusion to be "proved" is deduced (follows necessarily) from the initial presises. Practical arguments, by contrast, involve a wider range of factors than formal deductions and are read with an eye to their occasion of use. Instead of aiming at strict entailments, they draw on the outcomes of previous experience, carrying over the procedures used to resolve earlier problems and reapply them in new problmatic situations. Practical arguments depend for their power on how closely the present circumstances resemble those of the earlier precedent cases for which this particular type of argument was originally devised. So. in practical arguments, the truths and certitudes established in the precedent cases pass sideways, so as to provide "resolutions" of later problems. In the language of rational analysis, the facts of the present case define the gounds on which any resolution must be based; the general considerations that carried wight in similar situations provide warrants that help settle future cases. So the resolution of any problem holds good presumptively; its strengh depends on the similarities between the present case and the prededents; and its soundness can be challenged (or rebutted) in situations that are recognized ans exceptional. Jonsen & Toulmin (1988), and Jonsen (1991) introduce New Casuistry as a practical method. The oxford English Dictionary defines casuistry quite accurately as "that part of ethics which resolves cases of conscience, applying the general rules of religion and morality to particular instances in which circumstances alter cases or in which there appears to be a conflict of duties." They modified the casuistry of the medieval ages to use in clinical situations which is characterized by "the typology of cases and the analogy as an inference method". A case is the unit of analysis. The structure of case was made with interaction of situation and moral rules. The situation is what surrounds or stands around. The moral rule is the essence of case. The analogy can be objective because "the grounds, the warrants, the theoretical backing, the modal qualifiers" are identified in the cases. The specified principlism was the method that Degrazia (1992) integrated the principlism and the specification introduced by Richardson (1990). In this method, the principle is specified by adding information about limitations of the scope and restricting the range of the principle. This should be substantive qualifications. The integrated method is an combination of the New Casuistry and the specified principlism. For example, the study was "Ethical problems experienced by nurses in the care of terminally ill patients"(Um, 1994). A semi-structured in-depth interview was conducted for fifteen nurses who mainly took care of terminally ill patients. The first stage, twenty one cases were identified as relevant to the topic, and then were classified to four types of problems. For instance, one of these types was the patient's refusal of care. The second stage, the ethical problems in the case were defined, and then the case was analyzed. This was to analyze the reasons, the ethical values, and the related ethical principles in the cases. Then the interpretation was synthetically done by integration of the result of analysis and the situation. The third stage was the ordering phase of the cases, which was done according to the result of the interpretation and the common principles in the cases. The first two stages describe the methodology of new casuistry, and the final stage was for the methodology of the specified principlism. The common principles were the principle of autonomy and the principle of caring. The principle of autonomy was specified; when competent patients refused care, nurse should discontinue the care to respect for the patients' decision. The principle of caring was also specified; when the competent patients refused care, nurses should continue to provide the care in spite of the patients' refusal to preserve their life. These specification may lead the opposite behavior, which emphasizes the importance of nurse's will and intentions to make their decision in the clinical situations.

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