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Citation: Yin Shu-Xia, Wang Yan, Feng Wen-Lin. A Computer Program for Quantized Calculation of Thermal Rate Constants of Unified Statistical Theory[J]. Acta Physico-Chimica Sinica, ;1998, 14(03): 232-236. doi: 10.3866/PKU.WHXB19980308 shu

A Computer Program for Quantized Calculation of Thermal Rate Constants of Unified Statistical Theory

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 16 June 1997
Available Online: 15 March 1998

A computer program has been developed for calculating thermal rate constants of unified statistical theory by the multi-dividing surface method. The flux integral N(E,S) along IRC is obtained by counting the discrete vibrational and rotational energy levels at energy E through the usual step-function, which is based on IRC information calculated by ab initio method. The al rithm and program are described in detail. The program has been successfully applied to the classical reaction H2+H.
- Flux integral N(E,S),
- Unified statistical theory,
- Dividing surface,
- Canonical rate constant,
- Computer program
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