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Coulomb Sturmians are obtained in prolate spheroidal coordinates by separation of variables in the Schrödinger equation and direct solution of the appropriate one-dimensional equations. Molecular orbitals are expressed as linear combinations of the introduced Coulomb Sturmians and some low-lying energy terms and corresponding wave functions are calculated for one-electron diatomic molecules. It is shown that similarity of the one- and two-centre orbitals in spheroidal coordinates, combined with completeness and good convergence properties of Coulomb Sturmians, substantially speeds up convergence and makes the calculated results closer to the exact ones. Application of the elaborated calculating scheme for diatomic many-electron molecules is discussed. 相似文献
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H. Cherkani-Hassani S. Cherkani-Hassani D. S. Belic J. J. Jureta J. Lecointre P. Defrance 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2010,58(1):75-83
Absolute cross-sections for electron-impact ionization and dissociation of
C2H2+ and C2D2+ have been measured for electron energies
ranging from the corresponding thresholds up to 2.5 keV. The animated
crossed beams experiment has been used. Light as well as heavy fragment ions
that are produced from the ionization and the dissociation of the target
have been detected for the first time. The maximum of the cross-section for
single ionization is found to be (5.56 ± 0.03)× 10-17 cm2 around 140 eV. Cross-sections for dissociation of C2
H2+ (C2D2+) to ionic products are seen to decrease for two orders
of magnitude, from C2D+ (12.6 ± 0.3) × 10-17 cm2 over CH+(9.55 ± 0.06) × 10-17 cm2,
C+ (6.66 ± 0.05) × 10-17 cm2, C2+ (5.36 ± 0.27) × 10-17 cm2, H+ (4.73 ±
0.29) × 10-17 cm2 and CH2+ (4.56 ± 0.27) × 10-18 cm2 to H2+ (5.68 ± 0.49) ×
10-19 cm2. Absolute
cross-sections and threshold energies have been compared with the scarce
data available in the literature. 相似文献
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H. Deutsch K. Becker P. Defrance M. Probst J. Limtrakul T. D. Märk 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2006,38(3):489-493
New measurements of the cross-section for electron impact ionization of the
molecular ion C2H2+ have been carried out recently. These
data differ significantly from earlier data, because cross-sections
corresponding to all the possible dissociative ionization processes were
determined. The new data in conjunction with the significant discrepancies
between the earlier data and the results of various calculations, which
disagreed among themselves by a factor of 3, motivated a renewed attempt to
apply the semi-classical Deutsch-M?rk (DM) formalism to the calculation
of the absolute electron-impact ionization cross-section of this molecular
ion. A quantum chemical molecular orbital population analysis for both the
neutral molecule and the ion revealed that in the case of
C2H2+ the singly occupied molecular orbital (i.e. the
“missing” electron) is highly localized near the site of a C atom in the
molecule. This information is explicitly incorporated in our formalism. The
results obtained by taking the ionic character directly into account are in
excellent agreement with the recent experimental data. 相似文献
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J. Lecointre D. S. Belic S. Cherkani-Hassani P. Defrance 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2011,63(3):441-448
Absolute cross sections for electron impact dissociation of ND+ leading to the formation of D+ have been measured by applying the animated electron-ion beam method in the energy range from the reaction threshold up to
2.5 keV. The maximum inclusive cross section is observed to be (16.8 ± 0.8) × 10−17 cm2 at the electron energy of 65.1 eV. The appearance energy for the D+ production is measured to be (4.0 ± 0.5) eV. Collected data are analyzed in details by means of an original procedure in
order to determine separately the contributions of dissociative channels. A specific Monte Carlo modeling has been developed,
which is proven to reconstruct adequately the dissociative ionization cross section. The present energy thresholds provide
information about the ground and excited states of the molecular ion, as well as about the possible population of the vibrational
levels. The reaction D2(v) + N+ (or H2(v) + N+) is a probable source for that population and it constitutes the first step of the molecular activated processes, so the
corresponding chain of reactions has to be considered to study the chemistry of plasma sources. 相似文献
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J. Lecointre D. S. Belic J. J. Jureta R. Janev P. Defrance 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2008,50(3):265-278
Absolute cross sections for electron-impact dissociative excitation and
ionization of CD+
4 leading to formation of ionic products (CD2+
4, CD+
3, CD+
2, CD+, C+, D+
3, D+
2, and D+) have been measured. The animated crossed-beams
method is applied in the energy range from the reaction threshold up to 2.5 keV. Around 100 eV, the maximum cross sections
are found to be (3.8±0.2) ×10-19 cm2,
cm2,
(7.1±0.8) ×10-17 cm2, (9.0±0.8) ×
10-17 cm2 and (3.7±0.4) ×10-17 cm2 for the
heavy carbonaceous ions CD2+
4, CD+
3, CD+
2, CD+ and C+ respectively. For the light fragments, D+
3, D+
2, and D+, the cross sections around the maximum are
found to be (5.0±0.6) ×10-19 cm2, (1.7±
0.2) ×10-17 cm2 and (10.6±1.0) ×10-17 cm2, respectively. The cross sections are presented in closed analytic
forms convenient for implementation in plasma simulation codes. The analysis
of ionic product velocity distributions allows determination of the kinetic
energy release distributions which are seen to extend from 0 to 9 eV for
heavy fragments, and up to 14 eV for light ones. The comparison of present
energy thresholds and kinetic energy release with available published data
gives information about states contributing to the observed processes.
Individual contributions for dissociative excitation and dissociative
ionization are determined for each detected product. A complete database
including cross sections and energies is compiled for use in fusion
application. 相似文献
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