A FULLY 3-DIMENSIONAL FINITE-ELEMENT METHOD CALCULATION FOR THE VIBRATIONAL LEVELS OF H2O AND D2O

被引：6
|
作者：
NETO, JJS [1 ]
LINDERBERG, J [1 ]
机构：
[1] AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 10期
关键词：
D O I：
10.1002/jcc.540121011
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A finite element method approach for solving the three-dimensional Schrodinger equation expressed in hyperspherical coordinates is applied to the calculation of rovibrational states of H2O and D2O. Comparisons to experimental values and other theoretical calculations are offered.
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页码：1237 / 1242
页数：6
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