QUANTUM-MECHANICAL REACTIVE SCATTERING BY A MULTICONFIGURATIONAL TIME-DEPENDENT SELF-CONSISTENT FIELD (MCTDSCF) APPROACH

被引:68
作者
HAMMERICH, AD
KOSLOFF, R
RATNER, MA
机构
[1] HEBREW UNIV JERUSALEM,FRITZ HABER RES CTR MOLEC DYNAM,IL-91904 JERUSALEM,ISRAEL
[2] NORTHWESTERN UNIV,DEPT CHEM,EVANSTON,IL 60208
关键词
D O I
10.1016/0009-2614(90)80057-K
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found. © 1990.
引用
收藏
页码:97 / 108
页数:12
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