AN EFFICIENT PROCEDURE FOR EVALUATING THE NUMBER OF AVAILABLE STATES WITHIN A VARIABLY DEFINED REACTION COORDINATE FRAMEWORK
AN EFFICIENT PROCEDURE FOR EVALUATING THE NUMBER OF AVAILABLE STATES WITHIN A VARIABLY DEFINED REACTION COORDINATE FRAMEWORK
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DOI：
10.1021/j100095a032
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发表时间：
1994-11-03
影响因子：
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通讯作者：
KLIPPENSTEIN, SJ
中科院分区：
文献类型：
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作者：
KLIPPENSTEIN, SJ
本文提出了一种在反应坐标系下计算能量E和总角动量J的有效方法。这一过程的基础包括径向坐标及其共轭动量的形式积分，以及总角动量的三个笛卡尔分量。实施这一程序的解离模型的NCNO提供了一个显着的效率比我们以前的算法增加。特别是，新的算法被发现是1-2个数量级更有效的低J值的重要性，在分子束为基础的光解研究。此外，该算法直接提供了对J = 0的状态数的估计，这对我们以前的算法提出了一定的困难。
An efficient procedure for evaluating the energy E and total angular momentum J resolved number of available states within a variably defined reaction coordinate framework is presented. The basis for this procedure involves the formal integration over a radial coordinate and its conjugate momentum and also the three Cartesian components of the total angular momentum. Implementation of this procedure for a model of the dissociation of NCNO provides a dramatic increase in efficiency over our previous algorithm. In particular, the new algorithm is found to be 1-2 orders of magnitude more efficient for the low J values of importance in molecular beam based photodissociation studies. Furthermore, this algorithm directly provides an estimate for the J = 0 number of states, a case which had presented certain difficulties for our previous algorithm.