xviii LIST OF SYMBOLS 平 inverse of charge screening length (5.5.2) λ Lagrange undetermined multiplier (3.4 Ar thermal conductivity (2.7) A thermal de Broglie wavelength (2.2) 4 chemical potential (2.2) 《 molecular dipole moment (5.5.2) V exponent in soft-sphere potential (1.3.2) discrete frequency index (6.3.2) 5 random number in range (0,1) (G.2) 5 friction coefficient (9.3) 5(C,p) dynamical friction coefficient (7.4.3) 元 stochastic transition matrix (4.3) p number density (2.1) P(k) spatial Fourier transform of number density (2.6 PT) phase space distribution function (2.1) p(.… general probability distribution function (4.2.2) p set of all possible probabilities (4.3) O length parameter in pair potentials (1.3.2) o() RMS fluctuation for dynamical variable (2.3) discrete time or trial index (2.1) 飞d discrete correlation 'time' (6.4.1) 常 torque acting on a molecule (3.3) 中 Euler angle (3.3.1) 3 bond torsional angle (1.3.3) X constraint condition (3.4) X(T,P) dynamic scaling factor in constant-pressure simulations (7.5.2) 业 Euler angle (3.3.1) (r,t) wavepacket (10.3) Ψ thermodynamic potential 2.1) 平r,t) many-body wavefunction (10.1) 0 frequency (D.1) 0 molecular angular velocity (2.7) n molecular orientation (1.3.1) n frequency matrix(always found as is) (9.2) Subscripts and superscripts Ija denotes position of atom a in molecule i (1.3.3) 证 denotes a component (=x,y,z)of position vector (1.3.1) denotes parallel or longitudinal component (2.7） ⊥ denotes perpendicular or transverse component (2.7)） 黄 denotes reduced variables or complex conjugate (B.1) id denotes ideal gas part (2.2) ex denotes excess part (2.2) cl denotes classical variable (2.9) qu denotes quantum variable (2.9) 0 denotes predicted values (3.2) denotes corrected values (3.2)