LIST OF SYMBOLS Latin Alphabet a atom index (1.3.3) ” molecular acceleration (3.2) A Helmholtz free energy (2.2) Q7 general dynamic variable (2.1) A rotation matrix 3.3.1) 4 set of dynamic variables (8.1) 6 atom index (1.3.3) b time derivative of acceleration (3.2) B second virial coefficient (1.4.3) 第 general dynamic variable (2.3) cw(t) normalized time correlation function (2.7) c(r) direct pair correlation function (6.5.2) Cda(t) un-normalized time correlation function (2.7) CP constant-pressure heat capacity (2.5 constant-volume heat capacity (2.5) spatial dimensionality (5.5) dab intramolecular bond length (5.5.2) atom position relative to molecular centre of mass (3.3) D diffusion coefficient (2.7) D可 pair diffusion matrix (9.4) 9hm' Wigner rotation matrix （2.6) molecular axis unit vector (1.3.3) E total internal energy (2.2) 8 electric field (5.5.3) force on molecule (2.4) f force on molecule i due to j (2.4) Fermi function (7.2.3) 等 applied field (8.1) g(r) pair distribution function. (2.6) g(ry DiR;) molecular pair distribution function (2.6) gab(rab) site-site distribution function (2.6) 9Im(r) spherical harmonic coefficients of pair distribution function (2.6) 91 angular correlation parameter (2.6) g constraint force 3.4) G Gibbs free energy (2.2) G(r,t) van Hove function 2.7) h=h/2π Planck's constant (2.2) h(r) total pair correlation function (6.5.2) H enthalpy (2.2) 3光 Hamiltonian (1.3.1) molecule index (1.3.1) 1 molecular moment of inertia (2.9) principal components of inertia tensor (2.9)