The anharmonic effect study of coupled Morse oscillators for the unimolecular reaction

Science in China, Series B: Chemistry

Volumn 51, Issue 12, 2008, Pages 1146-1152

  Yao, Li ^a   Lin, Sheng Hsien ^b,c  

^a DALIAN MARITIME UNIVERSITY   (China)

^b INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^c NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

Anharmonic effect; Morse oscillator; Rate constant; RRKM theory; Standard bilinear form

Indexed keywords

ANHARMONIC EFFECT; ANHARMONIC EFFECTS; ANHARMONIC OSCILLATORS; BILINEAR FORMS; COUPLED MORSE OSCILLATORS; DENSITY OF STATES; FIRST ORDERS; INVERSE LAPLACE TRANSFORMATIONS; MODEL SYSTEMS; MOLECULAR SYSTEMS; MORSE OSCILLATOR; MORSE OSCILLATORS; PARTITION FUNCTIONS; RRKM THEORY; TOTAL AMOUNTS; TRANSITION STATE THEORIES; UNIMOLECULAR REACTIONS;

CHEMICAL REACTIONS; DIFFERENTIAL EQUATIONS; LAPLACE TRANSFORMS; OSCILLATORS (ELECTRONIC);

RATE CONSTANTS;

EID: 57349120564     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-008-0125-1     Document Type: Article

References (22)

1. R. Krems S. Nordholm 2000 A thermodynamic method of estimating anharmonic molecular densities of states Zeitschrift für Physikalische Chemie 214 1467 1477
2. D. Shen H. O. Pritchard 1996 Sensitivity of molecular dynamics unimolecular rate calculations to defects in the potential-energy surface J Chem Soc Faraday Trans 92 8 1297 1304
3. J. C. Tou S. H. Lin 1968 Computation of statistical complexions by the method of steepest descent J Chem Phys 49 4187 4192
4. S. A. C. McDowell 2006 The change in the vibrational anharmonicity for FH...Rg, FarH...Rg, FarH...N2 and FarH...P2 (Rg=Ne, Ar, Kr) J Mol Stru: Theochem 770 119 122
5. G. H. Peslherbe W. L. Hase 1996 Statistical anharmonic unimolecular rate constants for the dissociation of fluxional molecules: Application to aluminum clusters J Chem Phys 105 7432 7447
6. P. Hobza Z. Havlas 2000 Blue-shifting hydrogen bonds Chem Rev 100 4253 4264
7. J. Laskin 2004 Energetics and dynamics of peptide fragmentation from multiple-collision activation and surface-induced dissociation studies Eur J Mass Spectrom 10 259 267
8. W. L. Hase 1998 Some recent advances and remaining questions regarding unimolecular rate theory Acc Chem Res 31 659 665
9. J. Troe 1983 Specific rate constants k(E, J) for unimolecular bond fissions J Chem Phys 79 6017 6029
10. O. K. Rice H. C. Ramsperger 1927 Theories of unimolecular gas reactions at low pressures J Am Chem Soc 49 1617 1629
11. L. S. Kassel 1928 Studies in homogeneous gas reactions. II. Introduction of quantum theory J Phys Chem 32 1065 1079
12. R. A. Marcus 1952 Unimolecular dissociations and free radical recombination reactions J Chem Phys 20 359 364
13. J. K. G. Watson 1967 Determination of centrifugal distortion of asymmetric-top molecules J Chem Phys 46 1935 1949
14. J. K. G. Watson 1968 Simplification of the molecular vibration-rotation hamiltonian Mol Phys 15 479 490
15. C. Eckart 1935 Some studies concerning rotating axes and polyatomic molecules Phys Rev 47 552 558
16. R. Wertheimer 1974 The molecular vibration-rotation Hamiltonian Mol Phys 27 1673 1681
17. A. Sayvetz 1939 The kinetic energy of polyatomic molecules J Chem Phys 6 383 389
18. J. K. Watson 1970 The vibration-rotation hamiltonian of linear molecules G Mol Phys 19 465 487
19. V. Barone 2004 Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation J Chem Phys 120 3059 3065
20. V. Barone C. Minichino 1995 From concepts to algorithms for the treatment of large amplitude internal motions and unimolecular reactions J Mol Stru (Theochem) 330 365 376
21. L. Yao A. M. Mebel H. F. Lu H. J. Neusser S. H. Lin 2007 Anharmonic effect on unimolecular reactions with application to the photodissociation of ethylene J Phys Chem A 111 29 6722 6729
22. A. H. H. Chang A. M. Mebel X. M. Yang S. H. Lin Y. T. Lee 1998 Ab initio/RRKM approach toward the understanding of ethylene photodissociation J Chem Phys 109 2748 2761