Rigid top propagator
For a rigid three dimensional asymmetric top the kernel is given by ([1][2]) (Eq. 15) ):
The contribution to the rotational energy of the interactions between beads and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle t+1}
is given by (Eq. 16):
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle e_{rot}^{t,t+1}= \frac{1}{ \rho_{\mathrm{rot}}^{t,t+1}} \sum_{JM\hat{K}} \left( \frac{2J+1}{8\pi^2} \right) A_{\hat{K}M}^{(JM)} E_{\hat{K}}^{(JM)} \exp \left( -\frac{\beta}{P} E_{\hat{K}}^{(JM)}\right) \sum_K A_{\hat{K}K}^{(JM)} d_{MK}^J (\tilde{\theta}^{t+1}) \cos( M\tilde{\phi}^{t+1}+K\tilde{\chi}^{t+1})}
References
- ↑ M. H. Müser and B. J. Berne "Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane", Physical Review Letters 77 pp. 2638-2641 (1996)
- ↑ Eva G. Noya, Carlos Vega, and Carl McBride "A quantum propagator for path-integral simulations of rigid molecules", Journal of Chemical Physics 134 054117 (2011)