메뉴 건너뛰기




Volumn 105, Issue 51, 2001, Pages 11496-11504

Product distribution in the photolysis of s-cis butadiene: A dynamics simulation

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; GROUND STATE; ISOMERIZATION; MOLECULAR DYNAMICS; PHOTOLYSIS;

EID: 0035960808     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012058l     Document Type: Article
Times cited : (56)

References (75)
  • 51
    • 0011645198 scopus 로고    scopus 로고
    • note
    • 3, and u, see ref 11a) have the values of 0.675 432, 1.025 067, 0.4390 414, 0.2, -0.316 717, 6.2304, 0.2, 7.0, -0.41, 0.27, 7.0, -0.34 and 10.342 464. The methodological paper with all the details on this fitting procedure is in preparation.
  • 59
    • 0011700475 scopus 로고    scopus 로고
    • note
    • b is the Boltzmann constant. Of course, our simulated ensemble is microcanonical.
  • 60
    • 0001980554 scopus 로고
    • Prigogine, I., Rice, S. A., Eds.; John Wiley & Sons: New York
    • Köppel, H.; Domcke, W.; Cederbaum, L. S. In Adv. Chem. Phys; Prigogine, I., Rice, S. A., Eds.; John Wiley & Sons: New York, 1984; Vol. 57, pp 59-246.
    • (1984) Adv. Chem. Phys , vol.57 , pp. 59-246
    • Köppel, H.1    Domcke, W.2    Cederbaum, L.S.3
  • 66
    • 33751122179 scopus 로고    scopus 로고
    • A viscosity scaling factor (S) is used to simulate viscosity. At each step of the trajectory, the gradient vector (g) is adjust according to the following relation (i.e. Stokes Law): g = g + S·m where m is the momentum vector and S has values in the range from 0 to 0.05
    • A viscosity scaling factor (S) is used to simulate viscosity. At each step of the trajectory, the gradient vector (g) is adjust according to the following relation (i.e. Stokes Law): g = g + S·m where m is the momentum vector and S has values in the range from 0 to 0.05.
  • 67
    • 33751153337 scopus 로고    scopus 로고
    • E,E→Z,Z process invariably decreases and the rotation about the central single bond is hindered thus reducing the difference with the experimental data shown in Table 2
    • E,E→Z,Z process invariably decreases and the rotation about the central single bond is hindered thus reducing the difference with the experimental data shown in Table 2.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.