Loading doc/src/PDF/pair_gayberne_extra.pdf +43.4 KiB (97.5 KiB) File changed.No diff preview for this file type. View original file View changed file doc/src/PDF/pair_gayberne_extra.tex +4 −4 Original line number Diff line number Diff line Loading @@ -48,8 +48,8 @@ $$ \mathbf{G}_{12} = \mathbf{A}_1^T \mathbf{S}_1^2 \mathbf{A}_1 + \mathbf{G}_2. $$ Let the relative energy matrices $\mathbf{E}_i = \mbox{diag} (\epsilon_{ia}, \epsilon_{ib}, \epsilon_{ic})$ be given by the relative well depths (dimensionless energy scales (\epsilon_{ia}^{-1/\mu}, \epsilon_{ib}^{-1/\mu}, \epsilon_{ic}^{-1/\mu})$ be given by the relative well depths (dimensionless energy scales inversely proportional to the well-depths of the respective orthogonal configurations of the interacting molecules). The $\chi$ orientation-dependent energy based on the user-specified Loading @@ -62,8 +62,8 @@ $$ \hat{\mathbf{r}}_{12} = { \mathbf{r}_{12} } / |\mathbf{r}_{12}|, $$ and $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1^2 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2^2 \mathbf{A}_2 = \mathbf{B}_1 + $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2 \mathbf{A}_2 = \mathbf{B}_1 + \mathbf{B}_2. $$ Here, we use the distance of closest approach approximation given by the Loading Loading
doc/src/PDF/pair_gayberne_extra.pdf +43.4 KiB (97.5 KiB) File changed.No diff preview for this file type. View original file View changed file
doc/src/PDF/pair_gayberne_extra.tex +4 −4 Original line number Diff line number Diff line Loading @@ -48,8 +48,8 @@ $$ \mathbf{G}_{12} = \mathbf{A}_1^T \mathbf{S}_1^2 \mathbf{A}_1 + \mathbf{G}_2. $$ Let the relative energy matrices $\mathbf{E}_i = \mbox{diag} (\epsilon_{ia}, \epsilon_{ib}, \epsilon_{ic})$ be given by the relative well depths (dimensionless energy scales (\epsilon_{ia}^{-1/\mu}, \epsilon_{ib}^{-1/\mu}, \epsilon_{ic}^{-1/\mu})$ be given by the relative well depths (dimensionless energy scales inversely proportional to the well-depths of the respective orthogonal configurations of the interacting molecules). The $\chi$ orientation-dependent energy based on the user-specified Loading @@ -62,8 +62,8 @@ $$ \hat{\mathbf{r}}_{12} = { \mathbf{r}_{12} } / |\mathbf{r}_{12}|, $$ and $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1^2 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2^2 \mathbf{A}_2 = \mathbf{B}_1 + $$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1 \mathbf{A}_1 + \mathbf{A}_2^T \mathbf{E}_2 \mathbf{A}_2 = \mathbf{B}_1 + \mathbf{B}_2. $$ Here, we use the distance of closest approach approximation given by the Loading
