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Volumn 118, Issue 43, 1996, Pages 10640-10644

Unimolecular reaction kinetics in the high-pressure limit without collisions

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL REACTION KINETICS; MOLECULAR DYNAMICS; REACTION ANALYSIS; THEORY;

EID: 0029822349     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja961812r     Document Type: Article
Times cited : (175)

References (45)
  • 22
    • 10544242504 scopus 로고    scopus 로고
    • note
    • The occupation probability is calculated by systematically eliminating each vibrational frequency from the density of states giving the number of ways to configure the energy among the remaining oscillators given n quanta of energy in the mth vibrational mode. The enhanced transition probability for absorption from the n to the (n + 1) level is (n + 1) times as likely as the (n = O) to (n = 1) transition. Similarly the emission probability from the n to the (n - 1) level is enhanced by a factor of n above the (n = I) to (n = O) transition.
  • 23
    • 10544242875 scopus 로고    scopus 로고
    • The direct count Beyer-Swinehart algorithm was used to determine the sum and density of states
    • The direct count Beyer-Swinehart algorithm was used to determine the sum and density of states.
  • 26
    • 10544226507 scopus 로고    scopus 로고
    • note
    • -1 intervals is solved simultaneously to give the overall unimolecular dissociation rate constants.
  • 28
    • 0001686153 scopus 로고
    • 3. The single charge cross section was multiplied by 11. The resulting collision rate is approximately the same as that calculated using the collisional cross section measured for this ion by Covey, T.; Douglas, D. J. J. Am. Soc. Mass Spectrom. 1993, 4, 616-623.
    • (1993) J. Am. Soc. Mass Spectrom. , vol.4 , pp. 616-623
    • Covey, T.1    Douglas, D.J.2
  • 36
    • 10544249359 scopus 로고    scopus 로고
    • note
    • The interaction with arginine-54, as shown in Figure 5, may reduce free rotation in the transition state. This would not be the case if this interaction was via a protonated residue on the b ion. Whether this is an issue depends on the shape and position of the barrier for the charge separation process.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.