MOLECULAR TREATMENT OF CHARGE-TRANSFER IN C2+ PLUS HE COLLISIONS .1. AB-INITIO EVALUATION OF ELECTRONIC ENERGIES AND DYNAMICAL COUPLINGS

被引：13

作者：

CASTILLO, JF ^{[1
]}

COOPER, IL ^{[1
]}

ERREA, LF ^{[1
]}

MENDEZ, L ^{[1
]}

RIERA, A ^{[1
]}

机构：

[1] UNIV NEWCASTLE UPON TYNE,DEPT CHEM,NEWCASTLE TYNE NE1 7RU,TYNE & WEAR,ENGLAND

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1994年 / 27卷 / 20期

关键词：

D O I：

10.1088/0953-4075/27/20/016

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present calculation of the electronic energies and dynamical couplings for the quasimolecule CHe2+, necessary to evaluate charge transfer cross sections in C2+ + He collisions. Using the MELD ab initio program, an all-electron configuration interaction method has been employed to calculate the molecular wavefunctions. The program has been modified to implement a numerical differentiation technique to evaluate the radial couplings. We discuss the usefulness of a one-electron picture to explain the mean features of the electronic-energies correlation diagrams. Electron translation factors have been included in the calculation of the (strongly origin-dependent) dynamical couplings.

引用

页码：5011 / 5026

页数：16

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