Table 2
Spectroscopic constants in the diagonal blocks of the Hamiltonian for the ν10 ⇔ ν11ν15 and the ν11ν10 ⇔ 2ν11ν15 dyads of vibrational states in vinyl cyanide compared with those for the ground state.
| A/MHz | 49850.69655(43)a | 49550.03(63) | 49890.72(61) | 48861.72(62) | 49124.87(56) |
| B/MHz | 4971.212565(37) | 4965.6692(98) | 4992.6723(70) | 4984.979(32) | 5011.494(25) |
| C/MHz | 4513.828516(39) | 4509.6228(13) | 4531.6029(13) | 4517.9357(31) | 4540.0924(32) |
| ΔJ/kHz | 2.244058(13) | 2.20646(19) | 2.26839(18) | 2.24034(23) | 2.28278(27) |
| ΔJK/kHz | −85.6209(35) | −89.854(83) | −80.615(83) | −88.79(17) | −63.97(17) |
| ΔK/kHz | 2715.4213(94) | 2591.5(31) | 2522.4(31) | 2225.(16) | 1842.(15) |
| δJ/kHz | 0.4566499(32) | 0.44642(11) | 0.465487(70) | 0.46094(18) | 0.47422(18) |
| δK/kHz | 24.4935(22) | 22.099(24) | 25.225(14) | 25.212(82) | 24.683(96) |
| ΦJ/Hz | 0.0064338(17) | 0.006345(26) | 0.006244(26) | 0.006038(38) | 0.005952(39) |
| ΦJK/Hz | −0.00425(40) | 0.0541(96) | 0.0324(86) | −0.126(17) | −0.244(23) |
| ΦKJ/Hz | −7.7804(39) | −5.74(11) | −5.18(11) | 0.59(23) | 1.52(22) |
| ΦK/Hz | 384.762(63) | 399.73(71) | −86.8(11) | 428.(396) | −1858.(389) |
| φJ/Hz | 0.00236953(79) | 0.002405(22) | 0.0021005(36) | 0.002185(23) | 0.002136(22) |
| φJK/Hz | 0.14283(40) | 0.1151(27) | 0.1698(18) | 0.145(13) | 0.135(14) |
| φK/Hz | 37.011(58) | 51.4(12) | 38.0(11) | 17.1(27) | −5.6(38) |
| LJ/mHz | −0.000026315(71) | −0.0000263(15) | −0.0000202(14) | [0.] | [0.] |
| LJJK/mHz | −0.001077(29) | −0.01178(86) | −0.00659(91) | [0.] | [0.] |
| LJK/mHz | 0.4279(30) | −0.0703(85) | [0.] | [0.] | [0.] |
| LKKJ/mHz | 0.012(12) | 4.00(18) | −9.63(17) | [0.] | [0.] |
| LK/mHz | −61.41(17) | −55.6(29) | 462.9(45) | [0.] | [0.] |
| lJ/mHz | −0.000011602(36) | −0.0000165(13) | [0.] | [0.] | [0.] |
| lJK/mHz | −0.000956(20) | [0.] | [0.] | [0.] | [0.] |
| lKJ/mHz | −0.1436(46) | −1.79(11) | −0.86(12) | [0.] | [0.] |
| lK/mHz | 8.91(18) | [0.] | 9.21(43) | [0..] | [0.] |
| PKJ/mHz | −0.0000156(31) | −0.000147(14) | [0.] | [0.] | [0.] |
| PKKJ/mHz | −0.0001977(57) | [0.] | [0.] | [0.] | [0.] |
| PK/mHz | 0.00867(15) | 0.0286(23) | −0.3457(49) | [0.] | [0.] |
| ΔEb/MHz | 0.0 | 71695.20(16) | 0.0 | 193216.69(90) | |
| ΔE/cm-1 | 0.0 | 2.391494(5) | 0.0 | 6.44502(3) | |
|
4490,0 | 2135,55 | 1837,136 | 842,3 | 860,7 |
 /MHz |
0.144 | 0.324e | 0.382e | 0.137f | 0.164f |
|
0.713 | 1.446 | 1.872 | 1.289 | 1.551 |
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 fitted vibrational energy difference relative to the lowest vibrational state in the respective dyad.
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 ν10 ⇔ ν11ν15 dyad encompasses 3978 lines, at an overall σfit of 0.352 MHz and requires also the use of constants reported in Table A.2.
The coupled fit for the ν11ν10 ⇔ 2ν11ν15 dyad encompasses 1702 lines, at an overall σfit of 0.151 MHz and requires also the use of constants reported in Table A.2.
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