MOLECULAR-DYNAMICS SIMULATION OF LIQUID NITROMETHANE SHOCKED TO 143 KBAR Academic Article uri icon

abstract

  • A molecular dynamics simulation, using a force field established by density functional calculations, was used to investigate structural and vibrational frequency shifts that accompany a compression from 1 bar, 300 K to 143 kbar, 600 K. Under the latter conditions, most pairs of nitromethane molecules were found to be linked by two hydrogen bonds, instead of the one that was observed at 1 bar, 300 K. The computed shifts in the CN and NO, stretching frequencies were in good agreement with the experimental results. 1995 John Wiley & Sons, Inc. Copyright 1995 John Wiley & Sons, Inc.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.

citation count

  • 10

complete list of authors

  • SEMINARIO, JM||CONCHA, MC||POLITZER, P

publication date

  • February 1995

publisher