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Quantum statistical theory of chemical reactions : I. General formulation and lowest-order results

✍ Scribed by Czerwon, H.-J.; Der, R.; Haberlandt, R.

Book ID
115439975
Publisher
Taylor and Francis Group
Year
1977
Tongue
English
Weight
630 KB
Volume
33
Category
Article
ISSN
0026-8976

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Kinetics and mechanisms for reactions of
Kinetics and mechanisms for reactions of HNO with CH3 and C6H5 studied by quantum-chemical and statistical-theory calculations
✍ Y. M. Choi; M. C. Lin πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 192 KB πŸ‘ 1 views

## Abstract Kinetics and mechanisms for the reactions of HNO with CH~3~ and C~6~H~5~ have been investigated by ab initio molecular orbital (MO) and transition‐state theory (TST) and/or Rice‐Ramsperger‐Kassel‐Marcus/Master Equation (RRKM/ME) calculations. The G2M(RCC, MP2)//B3LYP/6‐31G(d) method was