####################################################################### ### Bi-linear VC model for Pyrazine, 4 modes ### See: Raab, Worth, Meyer, Cederbaum. J.Chem.Phys. 110 (1999) 936 ####################################################################### OP_DEFINE-SECTION title Pyrazine, extended 4-mode model, bi-linear end-title end-op_define-section PARAMETER-SECTION # frequencies w10a = 0.1139 ,ev w6a = 0.0739 ,ev w1 = 0.1258 ,ev w9a = 0.1525 ,ev # energy-gap delta = 0.42300 , ev # linear, on-diagonal coupling coefficients # H(1,1) kl_6a_s1 = 0.09806 , ev kl_1_s1 = 0.05033 , ev kl_9a_s1 = 0.14521 , ev # H(2,2) kl_6a_s2 = -0.13545 , ev kl_1_s2 = 0.17100 , ev kl_9a_s2 = 0.03746 , ev # quadratic, on-diagonal coupling coefficients # H(1,1) kq_10a_s1 = -0.01159 , ev kq_6a_s1 = 0.00000 , ev kq_1_s1 = 0.00000 , ev kq_9a_s1 = 0.00000 , ev # H(2,2) kq_10a_s2 = -0.01159 , ev kq_6a_s2 = 0.00000 , ev kq_1_s2 = 0.00000 , ev kq_9a_s2 = 0.00000 , ev # bilinear, on-diagonal coupling coefficients # H(1,1) kb_6ax1_s1 = 0.00108 , ev kb_1x9a_s1 = -0.00474 , ev kb_6ax9a_s1 = 0.00204 , ev # H(2,2) kb_6ax1_s2 = -0.00298 , ev kb_1x9a_s2 = -0.00155 , ev kb_6ax9a_s2 = 0.00189 , ev # linear, off-diagonal coupling coefficients lambda = 0.20804 , ev # bilinear, off-diagonal coupling coefficients # H(1,2) and H(2,1) kb_1x10a = 0.00553 , ev kb_6ax10a = 0.01000 , ev kb_9ax10a = 0.00126 , ev end-parameter-section HAMILTONIAN-SECTION modes | el | v10a | v6a | v1 | v9a 1.0*w10a |2 KE 1.0*w6a |3 KE 1.0*w1 |4 KE 1.0*w9a |5 KE 0.5*w10a |2 q^2 0.5*w6a |3 q^2 0.5*w1 |4 q^2 0.5*w9a |5 q^2 -delta |1 S1&1 delta |1 S2&2 kl_6a_s1 |1 S1&1 |3 q kl_1_s1 |1 S1&1 |4 q kl_9a_s1 |1 S1&1 |5 q # kl_6a_s2 |1 S2&2 |3 q kl_1_s2 |1 S2&2 |4 q kl_9a_s2 |1 S2&2 |5 q #lambda |1 S1&2 |2 q kq_10a_s1 |1 S1&1 |2 q^2 kq_6a_s1 |1 S1&1 |3 q^2 kq_1_s1 |1 S1&1 |4 q^2 kq_9a_s1 |1 S1&1 |5 q^2 # kq_10a_s2 |1 S2&2 |2 q^2 kq_6a_s2 |1 S2&2 |3 q^2 kq_1_s2 |1 S2&2 |4 q^2 kq_9a_s2 |1 S2&2 |5 q^2 2.0*kb_6ax1_s1 |1 S1&1 |3 q |4 q 2.0*kb_6ax9a_s1 |1 S1&1 |3 q |5 q 2.0*kb_1x9a_s1 |1 S1&1 |4 q |5 q # 2.0*kb_6ax1_s2 |1 S2&2 |3 q |4 q 2.0*kb_6ax9a_s2 |1 S2&2 |3 q |5 q 2.0*kb_1x9a_s2 |1 S2&2 |4 q |5 q # 2.0*kb_6ax10a |1 S1&2 |2 q |3 q 2.0*kb_1x10a |1 S1&2 |2 q |4 q 2.0*kb_9ax10a |1 S1&2 |2 q |5 q end-hamiltonian-section end-operator