164
6 Equilibrium Structures from Spectroscopy
Groner P (2000) The quest for equilibrium structure of molecules. In: Durig JA (ed) Vibrational
spectra and molecular structure, vol 24. Elsevier, Amsterdam, pp 165–252
Groner P, Warren RD (2001) Approximate r e structures from experimental rotational constants and
ab initio force fields. J Mol Struct 599:323–335
Huckauf A, Jäger W, Botschwina P, Oswald R (2003) The Ar - HCCCN van der Waals Complex:
microwave spectroscopy and coupled cluster calculations. J Chem Phys 119:7749–7755
Jerzembeck W, Bürger H, Breidung J, Thiel W (2004) High resolution infrared spectra of the ν 1 –
ν 4 bands of BiH 3 , and ab initio calculations of the spectroscopic parameters. J Mol Spectrosc
226:32–44
Juanes M, Vogt N, Demaison J, León I, Lesarri A, Rudolph HD (2017) Axial–equatorial isomerism
and semiexperimental equilibrium structures of fluorocyclohexane. Phys Chem Chem Phys
19:29162–29169
Kisiel Z (1998) Nuclear quadrupole coupling in Cl 2 C = CHCl and Cl 2 C = CH 2 : Evidence for
systematic differences in orientations between internuclear and field gradient axes for terminal
quadrupolar nuclei. J Chem Phys 109:10263–10272
Kisiel Z (2003) Least-squares mass-dependence molecular structures for selected weakly bound
intermolecular cluster. J Mol Spectrosc 218:58–67
Kraitchman J (1953) Determination of molecular structure from microwave spectroscopic data. Am
J Phys 21:17–24
Kummli DS, Frey HM, Leutwyler S (2006) Femtosecond degenerate four-wave mixing of carbon
disulfide: high-accuracy rotational constants. J Chem Phys 124:144307
Kummli DS, Frey HM, Leutwyler S (2010) Accurate determination of the structure of 1,3,5trifluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio
calculations. Chem Phys 367:36–43
Lafferty WJ, Flaud J-M, Ngom EHA, Sams RL (2009) 34 S 16 O 2 : High-resolution analysis of the
(030), (101), (111), (002) and (201) vibrational states; determination of equilibrium rotational
constants for sulfur dioxide and anharmonic vibrational constants. J Mol Spectrosc 253:51–54
Lahaye J-G, Vandenhaute R, Fayt A (1987) CO 2 laser saturation stark spectra and global rovibrational analysis of the main isotopic species of carbonyl sulfide (OC 34 S, O 13 CS, and 18 0CS). J
Mol Spectrosc 123:48–83
Legon AC (2017) Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had
names: a systematic look at non-covalent interactions. Phys Chem Chem Phys 19:14884–14896
Legon AC, Demaison J (2011) Other spectroscopic sources of molecular properties: intermolecular
complexes as examples. In: Demaison J, Boggs JE, Császár AG (eds) Equilibrium molecular
structures. CRC Press, Boca Raton, pp 205–231
Legon AC, Thorn JC (1994) Can the nonlinearity of hydrogen bonds B…HX be measured precisely?
A method from rotational spectroscopy and its application to 2,5-dihydrofuran…HCl. Chem Phys
Lett 227:472–479
Le Guennec M, Chen W, Wlodarczak G, Demaison J, Eujen R, Bürger H (1991) The millimeterwave
spectrum of germyl fluoride: determination and comparison of the effective, substitution, and
equilibrium structures. J Mol Spectrosc 150:493–510
Le Guennec M, Wlodarczak G, Demaison J, Bürger H, Litz M, Willner H (1993) Millimeterwave
and high-resolution infrared spectra of OCSe: determination of its structure. J Mol Spectrosc
157:419–446
Leopold KR (2012) Generalized equations for the inertial tensor of a weakly bound complex. J Mol
Spectrosc 278:27–30
Leung HO (1997) The microwave spectrum and nuclear quadrupole hyperfine structure of HCCHN 2 O. J Chem Phys 107:2232–2241
Liévin J, Demaison J, Herman M, Fayt A, Puzzarini C (2011) Comparison of the experimental,
semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic
effects and of the diagonal Born-Oppenheimer corrections. J Chem Phys 134:064119
6 Equilibrium Structures from Spectroscopy
Groner P (2000) The quest for equilibrium structure of molecules. In: Durig JA (ed) Vibrational
spectra and molecular structure, vol 24. Elsevier, Amsterdam, pp 165–252
Groner P, Warren RD (2001) Approximate r e structures from experimental rotational constants and
ab initio force fields. J Mol Struct 599:323–335
Huckauf A, Jäger W, Botschwina P, Oswald R (2003) The Ar - HCCCN van der Waals Complex:
microwave spectroscopy and coupled cluster calculations. J Chem Phys 119:7749–7755
Jerzembeck W, Bürger H, Breidung J, Thiel W (2004) High resolution infrared spectra of the ν 1 –
ν 4 bands of BiH 3 , and ab initio calculations of the spectroscopic parameters. J Mol Spectrosc
226:32–44
Juanes M, Vogt N, Demaison J, León I, Lesarri A, Rudolph HD (2017) Axial–equatorial isomerism
and semiexperimental equilibrium structures of fluorocyclohexane. Phys Chem Chem Phys
19:29162–29169
Kisiel Z (1998) Nuclear quadrupole coupling in Cl 2 C = CHCl and Cl 2 C = CH 2 : Evidence for
systematic differences in orientations between internuclear and field gradient axes for terminal
quadrupolar nuclei. J Chem Phys 109:10263–10272
Kisiel Z (2003) Least-squares mass-dependence molecular structures for selected weakly bound
intermolecular cluster. J Mol Spectrosc 218:58–67
Kraitchman J (1953) Determination of molecular structure from microwave spectroscopic data. Am
J Phys 21:17–24
Kummli DS, Frey HM, Leutwyler S (2006) Femtosecond degenerate four-wave mixing of carbon
disulfide: high-accuracy rotational constants. J Chem Phys 124:144307
Kummli DS, Frey HM, Leutwyler S (2010) Accurate determination of the structure of 1,3,5trifluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio
calculations. Chem Phys 367:36–43
Lafferty WJ, Flaud J-M, Ngom EHA, Sams RL (2009) 34 S 16 O 2 : High-resolution analysis of the
(030), (101), (111), (002) and (201) vibrational states; determination of equilibrium rotational
constants for sulfur dioxide and anharmonic vibrational constants. J Mol Spectrosc 253:51–54
Lahaye J-G, Vandenhaute R, Fayt A (1987) CO 2 laser saturation stark spectra and global rovibrational analysis of the main isotopic species of carbonyl sulfide (OC 34 S, O 13 CS, and 18 0CS). J
Mol Spectrosc 123:48–83
Legon AC (2017) Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had
names: a systematic look at non-covalent interactions. Phys Chem Chem Phys 19:14884–14896
Legon AC, Demaison J (2011) Other spectroscopic sources of molecular properties: intermolecular
complexes as examples. In: Demaison J, Boggs JE, Császár AG (eds) Equilibrium molecular
structures. CRC Press, Boca Raton, pp 205–231
Legon AC, Thorn JC (1994) Can the nonlinearity of hydrogen bonds B…HX be measured precisely?
A method from rotational spectroscopy and its application to 2,5-dihydrofuran…HCl. Chem Phys
Lett 227:472–479
Le Guennec M, Chen W, Wlodarczak G, Demaison J, Eujen R, Bürger H (1991) The millimeterwave
spectrum of germyl fluoride: determination and comparison of the effective, substitution, and
equilibrium structures. J Mol Spectrosc 150:493–510
Le Guennec M, Wlodarczak G, Demaison J, Bürger H, Litz M, Willner H (1993) Millimeterwave
and high-resolution infrared spectra of OCSe: determination of its structure. J Mol Spectrosc
157:419–446
Leopold KR (2012) Generalized equations for the inertial tensor of a weakly bound complex. J Mol
Spectrosc 278:27–30
Leung HO (1997) The microwave spectrum and nuclear quadrupole hyperfine structure of HCCHN 2 O. J Chem Phys 107:2232–2241
Liévin J, Demaison J, Herman M, Fayt A, Puzzarini C (2011) Comparison of the experimental,
semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic
effects and of the diagonal Born-Oppenheimer corrections. J Chem Phys 134:064119