Table A.1
Spectroscopic constants in the diagonal blocks of the Hamiltonian for the 2ν15 ⇔ ν14 ⇔ 3ν11 triad of vibrational states in vinyl cyanide compared with those for the ground state.
| Ground state | 2ν15 | ν14 | 3ν11 | |
|
|
||||
| A/MHz | 49 850.69655(43)a | 51 864.336(36) | 50 344.872(21) | 47 990.329(47) |
| B/MHz | 4971.212565(37) | 4977.66513(90) | 4974.53973(78) | 5028.9277(13) |
| C/MHz | 4513.828516(39) | 4532.01579(78) | 4519.08450(62) | 4537.6921(11) |
| ΔJ/kHz | 2.244058(13) | 2.23613(25) | 2.26543(26) | 2.31540(32) |
| ΔJK/kHz | -85.6209(35) | -101.725(13) | -81.531(12) | -62.131(12) |
| ΔK/kHz | 2715.4213(94) | 4021.39(65) | 2752.53(50) | 1416.57(67) |
| δJ/kHz | 0.4566499(32) | 0.44884(16) | 0.45991(16) | 0.48731(24) |
| δK/kHz | 24.4935(22) | 26.477(90) | 27.126(82) | 32.642(96) |
| ΦJ/Hz | 0.0064338(17) | 0.006223(44) | 0.006097(45) | 0.006248(56) |
| ΦJK/Hz | -0.00425(40) | 0.129(16) | 0.063(15) | 0.094(17) |
| ΦKJ/Hz | -7.7804(39) | -25.21(11) | -7.03(10) | 4.74(10) |
| ΦK/Hz | 384.762(63) | 1391.8(35) | 395.8(16) | -317.0(41) |
| φJ/Hz | 0.00236953(79) | 0.002184(22) | 0.002218(23) | 0.002359(33) |
| φJK/Hz | 0.14283(40) | 0.126(16) | 0.088(16) | 0.252(17) |
| φK/Hz | 37.011(58) | 66.2(24) | 42.9(21) | 27.1(21) |
| LJ/mHz | -0.000026315(71) | [0.] | [0.] | [0.] |
| LJJK/mHz | -0.001077(29) | [0.] | [0.] | [0.] |
| LJK/mHz | 0.4279(30) | [0.] | [0.] | [0.] |
| LKKJ/mHz | 0.012(12) | 9.07(38) | 3.62(38) | 3.64(22) |
| LK/mHz | -61.41(17) | -658.9(84) | -77.6(88) | 161.3(94) |
| lJ/mHz | -0.000011602(36) | [0.] | [0.] | [0.] |
| lJK/mHz | -0.000956(20) | [0.] | [0.] | [0.] |
| lKJ/mHz | -0.1436(46) | [0.] | [0.] | 0.988(40) |
| lK/mHz | 8.91(18) | 16.3(10) | 8.03(88) | -25.43(69) |
| PKJ/mHz | -0.0000156(31) | [0.] | [0.] | [0.] |
| PKKJ/mHz | -0.0001977(57) | [0.] | [0.] | [0.] |
| PK/mHz | 0.00867(15) | [0.] | [0.] | [0.] |
| ΔEb/MHz | 0.0 | 549 163.34(55) | 694 443.66(90) | |
| ΔE/cm-1 | 0.0 | 18.31812(2) | 23.16415(3) | |
| N lines c | 4490,0 | 1329,52 | 1287,53 | 1250,81 |
| σfitd/MHz | 0.144 | 0.265e | 0.228e | 0.309e |
| σ rms d | 0.713 | 1.980 | 1.467 | 2.329 |
Notes.
Round parentheses enclose standard errors in units of the last quoted digit of the value of the constant; square parentheses enclose assumed values.
The number of distinct frequency fitted lines and the number of lines rejected at the 10σ fitting criterion of the SPFIT program.
The coupled fit for the complete triad encompasses 3866 lines, at an overall σfit of 0.269 MHz and requires also the use of constants reported in Table A.3.
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