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Properties of nearly one-electron molecules. I. An iterative Green function approach to calculating the reaction matrix
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10.1063/1.2005017
/content/aip/journal/jcp/123/8/10.1063/1.2005017
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/8/10.1063/1.2005017

Figures

Image of FIG. 1.
FIG. 1.

(A) The calculated eigenquantum defects of CaF in the electronic symmetry, obtained from the matrix. The eigenquantum defect curves characterize the four penetrating Rydberg series of CaF, which have been observed in the electronic spectrum (Ref. 16). The Rydberg series are labeled by the value where is the effective principal quantum number (Refs. 16 and 44). The filled circles are the experimentally determined eigenquantum defects, whereas the plus signs are the eigenquantum defects determined from a global fit by Field et al. (see Ref. 42). (B) The calculated eigenquantum defects of CaF in the electronic symmetry. The eigenquantum defect curves characterize the three penetrating Rydberg series of CaF, which have been observed in the electronic spectrum (see Ref. 16). The Rydberg series are labeled by the value where is the effective principal quantum number (see Refs. 16 and 44). The experimental eigenquantum defects are marked by the filled circles and the plus signs are the eigenquantum defects determined from a global fit by Field et al. (see Ref. 42).

Image of FIG. 2.
FIG. 2.

The calculated eigenquantum defects of CaF in the electronic symmetry, obtained from the integer- matrix. The calculation of the matrix was carried out for the ionization continuum only and the eigenchannels are labeled using the scheme of Fig. 1. The eigenquantum defects show a prominent energy variation, due to the effects of the long-range dipole field; this strong energy dependence is not present in the behavior of the eigenquantum defects of the matrix shown in Fig. 1. The strong energy dependence of the matrix eigenquantum defects makes it difficult to extrapolate their values to the region of negative energies. The eigenquantum defects for the eigenchannels labeled as and experience an avoided crossing at The eigenquantum defect continues to resonantly rise on the high-energy side of the avoided crossing, intersecting 0.5 at This conspicuous behavior is due to a molecular shape resonance, whose properties are explored in more detail in Part II.

Tables

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Table I.

Summary of the terms used in the reaction matrix calculations.

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/content/aip/journal/jcp/123/8/10.1063/1.2005017
2005-09-01
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Properties of nearly one-electron molecules. I. An iterative Green function approach to calculating the reaction matrix
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/8/10.1063/1.2005017
10.1063/1.2005017
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