OBTAINING THE EXCITED-STATE POTENTIAL BY INVERSION OF PHOTODISSOCIATION ABSORPTION-SPECTRA

被引：25

作者：

BAER, R

KOSLOFF, R

机构：

[1] HEBREW UNIV JERUSALEM,DEPT PHYS CHEM,IL-91904 JERUSALEM,ISRAEL

[2] HEBREW UNIV JERUSALEM,FRITZ HABER RES CTR MOLEC DYNAM,IL-91904 JERUSALEM,ISRAEL

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 200卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)87066-X

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：

An inversion scheme to obtain excited-state potential energy surfaces from experimental absorption spectra is presented. The scheme is based on simulating the quantum dynamical processes with high accuracy. A modification of the simulation enables analysis of regions in the potential which the absorption spectrum is sensitive to. These sensitivity regions are then used to construct a Hilbert space which becomes the functional base for the inversion procedure. In this Hilbert space an iterative scheme converges an initial model to a new potential which will reproduce the spectra. The scheme is illustrated for the ICN molecule.

引用

页码：183 / 191

页数：9

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