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AbstractAbstract
[en] A revision of the method of molecular parameter scaling is made. Detailed discussion on the scaling of the nuclear and electron charges, the nuclear and electron masses and the real and complex scaling of the coordinates is performed. (A.C.A.S.)
[pt]
Faz-se uma revisao do metodo de escalamento de parametros moleculares. Discute-se em detalhes exemplos de escalamento da carga dos nucleos e dos eletrons, da massa dos metodos e dos eletrons e do escalamento real e complexo das coordenadas. (A.C.A.S.)Original Title
Metodos de escalamiento real y complejo en atomos y moleculas
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Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); 301 p; 1988; p. 9-36; 6. Latin American School on Theoretical Chemistry; Rio de Janeiro, RJ (Brazil); 11-17 Sep 1988; Available from the Library of the Comissao Nacional de Energia Nuclear, RJ, Brazil
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AbstractAbstract
[en] In this course, scattering theory and chemical reactions are presented including scattering of one particle by a potential, n-particle systems, colinear triatomic molecules and the study of reactive scattering for 3-dimensional triatomic systems. (A.C.A.S.)
[pt]
Neste curso, apresenta-se a teoria de espalhamento e reacores quimicas incluindo-se o espalhamento de uma particula por um potencial, sistemas de n-particulas, moleculas triatomicas colineares e o estudo do espalhamento reativo de sistemas triatomicos em 3 dimensoes. (A.C.A.S.)Original Title
Teoria de espalhamento e reacoes quimicas
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Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); 210 p; 1988; p. 1-125; 6. Latin American School on Theoretical Chemistry; Rio de Janeiro, RJ (Brazil); 11-17 Sep 1988; Available from the Library of the Commission Nacional de Energia Nuclear, RJ, Brazil
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AbstractAbstract
[en] The modified Born-Oppenheimer equation arising from Berry's phase is studied extensively in two physical systems. One is the spin-1/2 neutral particle in the spherically symmetric magnetic field, the other is the electron in the cylindrically symmetric magnetic field. The results show the significant topological effects in simple quantum systems. (author)
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Available online at the Web site for the Journal of Physics. A, Mathematical and General (ISSN 4361-6447) http://www.iop.org/; Country of input: Argentina
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Journal Article
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Journal of Physics. A, Mathematical and General; ISSN 0305-4470;
; v. 29(4); p. 913-918

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AbstractAbstract
[en] In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection
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(c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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Clark, C.W.; Fano, U.
International conference on the physics of electronic and atomic collisions. 10th. Paris, 21-27 July 19771977
International conference on the physics of electronic and atomic collisions. 10th. Paris, 21-27 July 19771977
AbstractAbstract
No abstract available
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CEA, 75 - Paris (France); v. 1 p. 475; ISBN 2-7272-0020-X;
; 1977; v. 1 p. 475; Commissariat a l'Energie Atomique; Paris, France; 10. International conference on the physics of electronic and atomic collisions (ICPEAC); Paris, France; 21 - 27 Jul 1977; Books of abstracts commercially available from North-Holland, Amsterdam, the Netherlands; Published in abstract form only.

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[en] We deal with the application of the nuclear Born–Oppenheimer (NBO) method to the study of nuclear collective motion. In particular, we look at the description of nuclear rotations and vibrations. The collective operators are specified within the NBO method only to the extent of identifying the type of collective degrees of freedom we intend to describe; the operators are then determined from the dynamics of the system. To separate the collective degrees of freedom into rotational and vibrational terms, we transform the collective tensor operator from the lab fixed frame of reference to the frame defined by the principal axes of the system; this transformation diagonalizes the tensor operator. We derive a general expression for the NBO mean energy and show that it contains internal, collective and coupling terms. Then, we specify the approximations that need to be made in order to establish a connection between Bohr's collective model and the NBO method. We show that Bohr's collective Hamiltonian can be recovered from the NBO Hamiltonian only after adopting some rather crude approximations. In addition, we try to understand, in light of the NBO approach, why Bohr's collective model gives the wrong inertial parameters. We show that this is due to two major reasons: the ad hoc selection of the collective degrees of freedom within the context of Bohr's collective model and the unwarranted neglect of several important terms from the Hamiltonian. (author)
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Available from DOI: http://dx.doi.org/10.1142/S0218301302000818
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International Journal of Modern Physics E; ISSN 0218-3013;
; v. 11(3); p. 231-248

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Allahverdyan, Armen E; Janzing, Dominik, E-mail: aarmen@mail.yerphi.am, E-mail: janzing@ira.uka.de2008
AbstractAbstract
[en] Consider a Hamiltonian system that consists of a slow subsystem S and a fast subsystem F. The autonomous dynamics of S is driven by an effective Hamiltonian, but its thermodynamics is unexpected. We show that a well-defined thermodynamic arrow of time (second law) emerges for S whenever there is a well-defined causal arrow from S to F and the back-action is negligible. This is because the back-action of F on S is described by a non-globally Hamiltonian Born–Oppenheimer term that violates the Liouville theorem, and makes the second law inapplicable to S. If S and F are mixing, under the causal arrow condition they are described by microcanonical distributions P(S) and P(S|F). Their structure supports a causal inference principle proposed recently in machine learning
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S1742-5468(08)74114-1; Available from http://dx.doi.org/10.1088/1742-5468/2008/04/P04001; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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Journal of Statistical Mechanics; ISSN 1742-5468;
; v. 2008(04); [21 p.]

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[en] Our purpose is to point out the basic inadequancy of the existing theory of positron annihilation in metals (PAM). The latter, indeed, neglects the presence of the screening cloud moving the positron and influencing its Hamiltonian. Its importance is shown by positron effective mass measurements contradicting any theory of PAM but agreeing with the point of view of this paper. While trying to find the one-positron wave function, the Born-Oppenheimer approach is shown to be of some help. It suggests a one-positron Hamiltonian in which three effects neglected up to now must be taken into account: the internal energy of the positron-screening cloud system, the lattice potential of the screening cloud, The influence of the screening cloud on the kinetic part of the positron Hamiltonian. (author)
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Journal Article
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Bulletin de l'Academie Polonaise des Sciences. Serie des Sciences, Mathematiques, Astronomiques et Physiques; v. 23(11); p. 1217-1222
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[en] Corrections to the Born-Oppenheimer approximation were investigated for a number of diatomic hydrides and deuterides in order to obtain information about electronic isotope effects on the gas phase isotopic exchange reaction. The results of some of these calculations are reported
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Rock, P.A. (ed.); p. 64-76; 1975; p. 64-76; American Chemical Society; Washington, DC; 167. national meeting of the American Chemical Society; Los Angeles, California, USA; 31 Mar 1974
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[en] We consider the use of quasi-diabatic bases to improve upon the Born-Oppenheimer approximation in molecular systems. In a nonrigorous, but still suggestive, manner, it is shown that, when the quasi-diabatic approximation is a good one, the use of 'frozen' electronic states will often be equally good, or nearly so.
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21. international symposium on the Jahn-Teller effect; Tsukuba (Japan); 26-31 Aug 2012; Available from http://dx.doi.org/10.1088/1742-6596/428/1/012009; Country of input: International Atomic Energy Agency (IAEA)
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Journal of Physics. Conference Series (Online); ISSN 1742-6596;
; v. 428(1); [4 p.]

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