NEW ABINITIO POTENTIAL SURFACES AND 3-DIMENSIONAL QUANTUM DYNAMICS FOR TRANSITION-STATE SPECTROSCOPY IN OZONE PHOTODISSOCIATION

被引：76

作者：

YAMASHITA, K

MOROKUMA, K

LEQUERE, F

LEFORESTIER, C

机构：

[1] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN

[2] UNIV PARIS 11,CHIM THEOR LAB,F-91405 ORSAY,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85582-U

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：

New ab initio potential energy surfaces (PESs) of the ground and B (1B2) states of ozone have been calculated with the CASSCF-SECI/DZP method to describe the three-dimensional photodissociation process. The dissociation energy of the ground state and the vertical barrier height of the B PES are obtained to be 0.88 and 1.34 eV, respectively, in better agreement with the experimental values than the previous calculation. The photodissociation autocorrelation function, calculated on the new B PES, based on exact three-dimensional quantum dynamics, reproduces well the main recurrence feature extracted from the experimental spectra.

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页码：515 / 520

页数：6

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