地下水数值模型界面Ground Water Vistas介绍——以美国Edwards含水层Barton泉稳定流模型为例

Ground Water Vistas软件是目前国际上盛行的三维地下水水流和溶质运移模拟的图形使用界面.本文介绍了Ground Water Vistas在三种模式下的功能,分析评述了它的优缺点.并以美国Edwards含水层Barton泉稳定流模型为实例,展示了Ground Water Vistas强大的前处理、后处理功能及其优良的三维可视化效果.Edwards含水层喀斯特发育程度极高,其模型研究对我国喀斯特地区地下水资源的评价与管理具有借鉴意义和指导作用.

Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI

For the first time, we have studied the potential-energy curves, spectroscopic terms, vibrational levels, and the spectroscopic constants of the ground and low-lying excited states of NiI by employing the complete active space self-consistent-field method with relativistic effective core potentials followed by multireference configuration-interaction calculations. We have identified six low-lying electronic states of NiI with doublet spin multiplicities, including three states of Delta symmetry and three states of Pi symmetry of the molecule within 15 000 cm(-1). The lowest (2)Delta state is identified as the ground state of NiI, and the lowest (2)Pi state is found at 2174.56 cm(-1) above it. These results fully support the previous conclusion of the observed spectra although our computational energy separation of the two states is obviously larger than that of the experimental values. The present calculations show that the low-lying excited states [13.9] (2)Pi and [14.6] (2)Delta are 3 (2)Pi and 3 (2)Delta electronic states of NiI, respectively. Our computed spectroscopic terms, vibrational levels, and spectroscopic constants for them are in good agreement with the experimental data available at present. In the present work we have not only suggested assignments for the observed states but also computed more electronic states that are yet to be observed experimentally. (c) 2005 American Institute of Physics.