Effect of orthogonalization on total ionization cross sections by electron impact: application to small molecules

被引：0

作者：

Nehaoua, Samra ^{[1
]}

Houamer, Salim ^{[1
]}

Dal Cappello, Claude ^{[2
]}

Chinoune, Mehdi ^{[1
,3
]}

Galstyan, Alexander ^{[4
,5
]}

Roy, Amulya Chandra ^{[6
]}

机构：

[1] Univ Setif 1, Fac Sci, Dept Phys, LPQSD, Setif 19000, Algeria

[2] Univ Lorraine, UMR CNRS 7565, SRSMC, F-54506 Vandoeuvre Les Nancy, France

[3] USTHB, Fac Phys, Dept Theoret Phys, Algiers 16111, Algeria

[4] Moscow MV Lomonosov State Univ, Fac Phys, Moscow 119991, Russia

[5] Catholic Univ Louvain, Inst Condensed Matter & Nanosci, B-1348 Louvain La Neuve, Belgium

[6] Ramakrishna Mission Vivekananda Univ, Sch Math Sci, Kolkata 711202, W Bengal, India

来源：

EUROPEAN PHYSICAL JOURNAL D | 2015年 / 69卷 / 03期

关键词：

SET SCF MOS; DISSOCIATIVE IONIZATION; H2O; NH3; ATOMS; THRESHOLD; HYDROGEN; MODEL; D2O; CH4;

D O I：

10.1140/epjd/e2015-60005-0

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Total ionization cross sections by electron impact are calculated for H2O, NH3 and CH4 molecules by using an improved first Born approximation which has been previously applied for atomic targets by Bartlett and Stelbovics [P.L. Bartlett, A.T. Stelbovics, Phys. Rev. A 66, 012707 (2002)]. In this model a full orthogonalization of the final state to the initial state has been performed to evaluate the cross sections. One center wave functions are employed to describe the molecular orbitals. It is shown that the results obtained in the present model are immensely improved when compared with the first Born model without orthogonalization. Furthermore, an overall agreement is also observed when a comparison is made with the experimental data.

引用

页数：6

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