Table 2
Torsion-rotation parameters needed for the global fit of transitions involving vt = 0 torsional energy levels of monodeuterated methyl formate (DCOOCH3).
| nlma | Operatorb | Parameter | Margulès et al. (2010) c | This workd |
|
|
||||
| 220 | (1 − cos3γ)/2 | V 3 | 389.33454(605) e | 389.37629(443) e |
|
F | 5.49037663 f | 5.49037663 f | |
| 211 | P γ P a | ρ | 0.08131779(519) | 0.08137672(415) |
| 202 |
|
A RAM | 0.5480676(128) | 0.54802870(898) |
|
B RAM | 0.29289567(924) | 0.29295958(765) | |
|
C RAM | 0.170820348(359) | 0.170843683(855) | |
| (PaPb + PbPa) | D ab | −0.14593362(784) | −0.14599630(674) | |
| 422 | sin3γ(PbPc + PcPb) | D bc | 0.0007466(183) | 0.0013153(147) |
| (1 − cos3γ)P2 | F v | −0.00234066(420) | −0.00227206(400) | |
|
k 5 | 0.0110040(378) | 0.0105271(123) | |
|
c 2 | −0.9645(416) × 10-4 | 0.4624(423) × 10-4 | |
| (1 − cos3γ)(PaPb + PbPa) | d ab | −0.0057248(150) | −0.00591988(793) | |
| 413 |
|
c 4 | 0.8508(292) × 10-6 | 0.9989(124) × 10-6 |
|
k 1 | 0.39683(703) × 10-5 | ||
|
δ ab | −0.5697(364) × 10-6 | ||
| 404 | −P4 | D J | 0.100940(570) × 10-6 | 0.115836(443) × 10-6 |
|
D JK | −0.86569(730) × 10-6 | −0.156168(274) × 10-5 | |
|
D K | 0.26783(136) × 10-5 | 0.409938(806) × 10-5 | |
|
δ J | 0.18296(284) × 10-7 | 0.25825(221) × 10-7 | |
|
δ K | 0.12510(376) × 10-6 | −0.022046(933) × 10-6 | |
| P2(PaPb + PbPa) | D abJ | −0.44518(259) × 10-6 | −0.570302(658) × 10-6 | |
|
D abK | 0.101139(207) × 10-5 | 0.91143(272) × 10-6 | |
| 624 |
|
d abK | −0.3648(162) × 10-6 | |
| 606 | P 6 | H J | −0.18400(740) × 10-13 | −0.16650(537) × 10-13 |
|
H JK | 0.26627(289) × 10-11 | 0.39128(230) × 10-11 | |
|
H KJ | −0.10574(637) × 10-10 | ||
|
H K | 0.37533(143) × 10-10 | ||
|
h K | 0.47999(686) × 10-11 | 0.21788(218) × 10-11 | |
|
D abJK | −0.23818(518) × 10-11 | ||
| 615 |
|
k 1J | −0.14252(728) × 10-9 | |
Notes.
Notation from Hougen et al. (1994); n = l + m, where n is the total order of the operator, l is the order of the torsional part and m is the order of the rotational part.
Notation from Hougen et al. (1994).
{ A,B } =
AB + BA. The product of the
parameter and operator from a given row yields the term actually used in the
vibration-rotation-torsion Hamiltonian, except for F, ρ and
ARAM, which occur in the
Hamiltonian in the form 
.
Parameter values from the former analysis for the ground torsional state vt = 0 of DCOOCH3 (Margulès et al. 2010). All values are in cm-1, except for ρ which is unitless. Statistical uncertainties are given in parentheses in units of the last quoted digit.
Values of the parameters from the present fit for the ground torsional state vt = 0 of DCOOCH3. All values are in cm-1, except for ρ which is unitless. Statistical uncertainties are given in parentheses in units of the last quoted digit.
Value of the internal rotation constant F was kept fixed to the HCOOCH3 value from Carvajal et al. (2007).
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