极化连续介质模型（PCM）-AIPFTPServer.docVIP

Supplementary Material Understanding of non linear optical properties of CS2 from a microscopic viewpoint Weiqi Li 1), Wei Quan Tian2,a), and Xiudong Sun1,a) 1 Department of Physics, Harbin Institute of Technology, Harbin 150001, China 2 State Key Laboratory of Urban Water Resource and Environment, Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and interdisciplinary sciences, Harbin Institute of Technology, Harbin, 150001,China a) Email: tccliweiqi@hit.edu.cn Table S1. Relative energies (kcal/mol) and interaction energies (kcal/mol) of CS2 clusters predicted at CCSD/aug-cc-pvdz level. Relative energy Interaction energy Mono - - Dimer A Dimer B 0.108 0.000 0.964 1.077 Trimer A Trimer B Trimer C 0.054 0.000 0.369 2.765 2.820 2.457 Tetramer A Tetramer B Tetramer C Tetramer D 0.182 0.200 0.000 0.120 4.837 4.813 4.998 4.880 Table S2. The v3 and v1 bands of IR spectra of CS2 molecule and clusters at predicted at MP2/aug-cc-pvdz level. v1 band v3 band Harmonic IR frequencies intensity Harmonic IR frequencies intensity Mono 375.4 5.31 1528.5 561.17 Dimer A 390.5 8.41 397.1 0.00 404.3 0.00 405.3 8.27 1524.1 0.00 1532.5 840.15 Dimer B 370.4 10.08 373.3 4.47 373.3 4.47 374.0 0.00 1529.8 470.16 1529.8 470.18 Trimer A 365.6 0.52 365.6 10.52 369.6 0.00 370.5 0.86 372.8 1.90 372.8 1.88 1525.0 175.86 1525.0 175.22 1537.6 720.82 Trimer B 362.4 8.64 363.2 9.25 368.8 0.00 370.0 0.77 371.8 4.19 372.9 4.26 1524.5 52.49 1525.2 45.95 1537.2 905.50 Trimer C 374.3 6.48 374.3 6.48 375.1 0.00 376.6 0.00 376.6 0.00 377.3 12.80 1524.1