Vibrational excitation of the N2+ first negative (0,0), (1,0) and (2,0) bands by electron impact: a theoretical study using the R-matrix approach
Vibrational excitation of the N2+ first negative (0,0), (1,0) and (2,0) bands by electron impact: a theoretical study using the R-matrix approach
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电子撞击对 N2 第一负 (0,0)、(1,0) 和 (2,0) 能带的振动激发：使用 R 矩阵方法的理论研究
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
B M McLaughlin
中科院分区：
文献类型：
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作者：
O Nagy;C P Ballance;K A Berrington;P G Burke;B M McLaughlin
用R-矩阵方法对N2+分子离子络合物的电子振动激发截面进行了从头计算。采用三态紧耦合展开，其中分子阳离子的电子靶态X 2 g+，A 2 u和B 2 u+用价组态相互作用近似表示。采用非绝热近似方法研究了N2+的X-B跃迁（B 2 u +v ′ X 2 g +v ′ ′）的前三个负带（0，0），（1，0）和（2，0）的电子振动激发.固定核和非绝热截面的结果进行了比较与现有的实验数据的（0，0）带和绝热固定核近似的故障是显而易见的振动激发的（1，0）和（2，0）带在这个分子离子复合物。
Ab initio cross section calculations for vibronic excitation using the R-matrix approach have been performed on the N2+ molecular ion complex. A three-state close-coupling expansion is used where the electronic target states; X 2g+, A 2u and B 2u+ of the molecular cation are represented by a valence configuration-interaction approximation. A non-adiabatic approximation is invoked to study vibronic excitation for the first three negative bands, (0,0), (1,0) and (2,0) of the X-B transition (B 2u+v´X 2g+v´´) of N2+. Fixed-nuclei and non-adiabatic cross section results are compared with the available experimental data for the (0,0) band and the breakdown of the adiabatic fixed-nuclei approximation is clearly evident for the vibronic excitation of the (1,0) and (2,0) bands in this molecular ion complex.