Rotational thermodynamic parameters for asymmetric-top molecules: classical vs. quantum approaches and new analytical partition function

Abstract

38 ical expressions for O 3 molecule 3 39 20 Table S20: Rotational partition functions from analyt-40 ical expressions for CH 2 O molecule 3 41 21 Table S21: Rotational partition functions from analyt-42 ical expressions for C 2 H 4 O 2 molecule 3 43 22 Table S22: Rotational partition functions from analyt-44 ical expressions for CH 2 CHOH molecule 3 45 23 Table S23: Rotational partition functions from analyt-46 ical expressions for ClH 2 + molecule 3 47 1-3 Rotational Thermodynamic Parameters Haiwang et al. 1 Table S1: Rotational thermodynamic data for 48 H 2 O molecule 49 Complete rotational thermodynamic parameters for H 2 O 50 molecule for temperatures from 1 to 10 000 K. Results are 51 reported in Table S1 (See P.1-39). 52 2 Table S2: Rotational partition functions from 53 analytical expressions for H 2 O molecule 54 Rotational partition functions from analytical expressions for 55 H 2 O molecule for temperatures from 1 to 24 K. Results are re-56 ported in Table S2 (See P.39-40). 57 3 Table S3: Rotational partition functions from 58 analytical expressions for CH 2 molecule 59 Rotational partition functions from analytical expressions for 60 CH 2 molecule for temperatures from 2 to 17 K. Results are re-61 ported in Table S3 (See P.40-41). 62 4 Table S4: Rotational partition functions from 63 analytical expressions for H 3 + molecule 64 Rotational partition functions from analytical expressions for 65 H 3 + molecule for temperatures from 8 to 47 K. Results are re-66 ported in Table S4 (See P.41-42). 67 5 Table S5: Rotational partition functions from 68 analytical expressions for H 2 O+ molecule 69 Rotational partition functions from analytical expressions for 70 H 2 O+ molecule for temperatures from 2 to 22 K. Results are 71 reported in Table S5 (See P.42-43). 72 6 Table S6: Rotational partition functions from 73 analytical expressions for H 2 D+ molecule 74 Rotational partition functions from analytical expressions for 75 H 2 D+ molecule for temperatures from 8 to 47 K. Results are 76 reported in Table S6 (See P.43-44). 77 7 Table S7: Rotational partition functions from 78 analytical expressions for C 2 O molecule 79 Rotational partition functions from analytical expressions for 80 C 2 O molecule for temperatures from 0.02 to 1.30 K. Results are 81 reported in Table S7 (See P.44-45). 82 8 Table S8: Rotational partition functions from analytical expressions for C 2 S molecule Rotational partition functions from analytical expressions for C 2 S molecule for temperatures from 0.01 to 1.20 K. Results are reported in Table S8 (See P.45-46). 9 Table S9: Rotational partition functions from analytical expressions for C 2 Si molecule Rotational partition functions from analytical expressions for C 2 Si molecule for temperatures from 0.1 to 1.50 K. Results are reported in Table S9 (See P.46). 10 Table S10: Rotational partition functions from analytical expressions for NH 2 molecule Rotational partition functions from analytical expressions for NH 2 molecule for temperatures from 1 to 19 K. Results are reported in Table...