Table 1
Fitted parameters of the RAM Hamiltonian for 13C acetaldehyde isotopologs.
| Operator1 |
|
Parameter | 12CH312CHO | 13CH312CHO | 12CH313CHO |
| Value3 (cm-1) | Value3 (cm-1) | Value3 (cm-1) | |||
|
|
|||||
| pα2 | 220 | F | 7.56708175(35) | 7.5652791(19) | 7.5068034(55) |
| (1/2) (1−cos(3α)) | 220 | V 3 | 407.59768(20) | 407.91172(18) | 407.58042(26) |
| pαPa | 211 | ρ | 0.328632673(20) | 0.328300981(35) | 0.322541154(65) |
| Pa2 | 202 | A RAM | 1.884881309(61) | 1.88013742(13) | 1.848976496(63) |
| Pb2 | 202 | B RAM | 0.348706489(16) | 0.337726802(58) | 0.348720666(61) |
| Pc2 | 202 | C RAM | 0.3031840478(44) | 0.294817724(11) | 0.302179145(18) |
| {Pa,Pb} | 202 | D ab | −0.122669037(94) | −0.11817144(38) | −0.12175149(39) |
| (1/2) (1−cos(6α)) | 440 | V 6 | −11.63964(50) | −11.67172(20) | −11.71571(65) |
| pα4 | 440 | F m | −0.424416(38) × 10-3 | −0.427829(96) × 10-3 | −0.42834(12) × 10-3 |
| pα3Pa | 431 | ρ m | −0.832163(52) × 10-3 | −0.82821(11) × 10-3 | −0.81162(16)× 10-3 |
| P2(1−cos(3α)) | 422 | V 3 J | 0.5577894(41) × 10-3 | 0.524776(16) × 10-3 | 0.529795(22) × 10-3 |
| Pa2(1−cos(3α)) | 422 | V 3 K | −0.19313906(98) × 10-1 | −0.1898291(17) × 10-1 | −0.1953217(29) × 10-1 |
| (Pb2− Pc2)(1−cos(3α)) | 422 | V 3 bc | 0.2114597(52) × 10-3 | 0.192215(19) × 10-3 | 0.213208(15) × 10-3 |
| (1/2){Pa,Pb}(1−cos(3α)) | 422 | V 3 ab | 0.4235363(70) × 10-2 | 0.405222(33) × 10-2 | 0.443922(36) × 10-2 |
| pα2P2 | 422 | F J | −0.291704(53) × 10-5 | −0.26533(11) × 10-5 | −0.31536(19) × 10-5 |
| pα2Pa2 | 422 | F K | −0.982545(30) × 10-3 | −0.972792(46) × 10-3 | −0.944979(89) × 10-3 |
| pα2(Pb2− Pc2) | 422 | F bc | 0.14720(12) × 10-5 | 0.13745(31) × 10-5 | 0.16632(37) × 10-5 |
| (1/2){Pa,Pc}sin(3α) | 422 | D 3 ac | −0.1405503(49) × 10-1 | −0.135881(17) × 10-1 | −0.142957(18) × 10-1 |
| (1/2){Pb,Pc}sin(3α) | 422 | D 3 bc | 0.59173(13) × 10-3 | 0.55489(43) × 10-3 | 0.63859(48) × 10-3 |
| pαPaP2 | 413 | ρ J | 0.958253(42) × 10-5 | 0.91984(11) × 10-5 | 0.91075(15) × 10-5 |
| pαPa3 | 413 | ρ K | −0.571407(12) × 10-3 | −0.564681(12) × 10-3 | −0.549548(31) × 10-3 |
| (1/2){Pa,(Pb2− Pc2)}pα | 413 | ρ bc | −0.5536(12) × 10-6 | −0.5763(36) × 10-6 | −0.2887(35) × 10-6 |
| −P4 | 404 | Δ J | 0.3244101(54) × 10-6 | 0.306742(20) × 10-6 | 0.325255(24) × 10-6 |
| −P2Pa2 | 404 | Δ JK | −0.581770(50) × 10-5 | −0.556079(86) × 10-5 | −0.571647(79) × 10-5 |
| −Pa4 | 404 | Δ K | 0.1308173(26) × 10-3 | 0.1292582(29) × 10-3 | 0.1263888(56) × 10-3 |
| −2P2(Pb2− Pc2) | 404 | δ J | 0.778472(23) × 10-7 | 0.709225(70) × 10-7 | 0.786517(69) × 10-7 |
| −{Pa2,(Pb2− Pc2)} | 404 | δ K | 0.94268 (17) × 10-6 | 0.105094(90) × 10−5 | 0.10255(12) × 10−5 |
| {Pa,Pb}P2 | 404 | D abJ | 0.867443(32) × 10-6 | 0.81273(20) × 10-6 | 0.85179(14) × 10-6 |
| {Pa3,Pb} | 404 | D abK | 0.30498(25) × 10-5 | 0.29239(46) × 10-5 | 0.27116(33) × 10-5 |
Notes. A complete version up to 8th order is available in Table 7.
{ A,B } = AB + BA; { A,B,C } = ABC + CBA; { A,B,C,D } = ABCD + DCBA. The product of the operator in the first column of a given row and the parameter in the third column of that row gives the term actually used in the torsion-rotation Hamiltonian of the program, except for F, ρ, and ARAM, which occur in the Hamiltonian in the form 
.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.