166
6 Equilibrium Structures from Spectroscopy
Smith JG, Watson JKG (1978) A test of the r m method of structure determination. J Mol Spectrosc
69:47–52
Stanton JF (1999) A refined estimate of the bond length of methane. Mol Phys 97:841–845
Stanton JF, Gauss J, Harding ME, Szalay PG (2011) CFour A quantum chemical program package
with contributions from 39 authors. See http://www.cfour.de
Tamassia F, Cané E, Fusina L, Di Lonardo G (2016) The experimental equilibrium structure of
acetylene. Phys Chem Chem Phys 18:1937–1944
Teffo J-L, Chédin A (1989) Internuclear potential and equilibrium structure of the nitrous oxide
molecule from rovibrational data. J Mol Spectrosc 135:389–409
Teffo JL, Ogilvie JF (1993) Born-Oppenheimer effects and vibration-rotational spectra of linear
molecules. II. application to CO 2 . Mol Phys 80:1507–1512
Van Eijck BP (1982) Influence of molecular vibrations on substitution coordinates. J Mol Spectrosc
91:348–362
Vázquez J, Stanton JF (2011) Semiexperimental equilibrium structures: computational aspects. In:
Demaison J, Boggs JE, Császár AG (eds) Equilibrium molecular structures. CRC Press, Boca
Raton, pp 53–87
Vogt N, Vogt J, Demaison J (2011) Accuracy of rotational constants. J Mol Struct 988:119–127
Vogt N, Demaison J, Vogt J, Rudolph HD (2014) Why it is sometimes difficult to determine the
accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules
containing the OH or the CH 3 group. J Comput Chem 35:2333–2342
Vogt N, Demaison J, Cocinero EJ, Écija P, Lesarri A, Rudolph HD, Vogt J (2016) The equilibrium
molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation
method and coupled-cluster computations. Phys Chem Chem Phys 18:15555–15563
Vogt N, Demaison J, Krasnoshchekov SV, Stepanov NF (2017) Determination of accurate semiexperimental equilibrium structure of proline using efficient transformations of anharmonic force
fields among the series of isotopologues. Mol Phys 115:942–951
Vogt N, Demaison J, Rudolph HD, Juanes M, Fernández J, Lesarri A (2018) Semiexperimental and
mass-dependent structures by the mixed regression method: accurate equilibrium structure and
failure of the Kraitchman method for ethynylcyclohexane. J Chem Phys 148:064306
Watson JKG (1973) The estimation of equilibrium molecular structures from zero-point rotational
constants. J Mol Spectrosc 48:479–502
Watson JKG (1977) Aspect of quartic and sextic centrifugal effects on rotational energy levels. In:
Durig JR (ed) Vibrational spectra and structure, vol 6. Elsevier, Amsterdam, pp 2–89
Watson JKG, Roytburg A, Ulrich W (1999) Least-squares mass-dependence molecular structures.
J Mol Spectrosc 196:102–119
Woods RC (1988) Microwave spectroscopy of molecular ions in the laboratory and in space. Phil
Trans R Soc London A 324:141–146
6 Equilibrium Structures from Spectroscopy
Smith JG, Watson JKG (1978) A test of the r m method of structure determination. J Mol Spectrosc
69:47–52
Stanton JF (1999) A refined estimate of the bond length of methane. Mol Phys 97:841–845
Stanton JF, Gauss J, Harding ME, Szalay PG (2011) CFour A quantum chemical program package
with contributions from 39 authors. See http://www.cfour.de
Tamassia F, Cané E, Fusina L, Di Lonardo G (2016) The experimental equilibrium structure of
acetylene. Phys Chem Chem Phys 18:1937–1944
Teffo J-L, Chédin A (1989) Internuclear potential and equilibrium structure of the nitrous oxide
molecule from rovibrational data. J Mol Spectrosc 135:389–409
Teffo JL, Ogilvie JF (1993) Born-Oppenheimer effects and vibration-rotational spectra of linear
molecules. II. application to CO 2 . Mol Phys 80:1507–1512
Van Eijck BP (1982) Influence of molecular vibrations on substitution coordinates. J Mol Spectrosc
91:348–362
Vázquez J, Stanton JF (2011) Semiexperimental equilibrium structures: computational aspects. In:
Demaison J, Boggs JE, Császár AG (eds) Equilibrium molecular structures. CRC Press, Boca
Raton, pp 53–87
Vogt N, Vogt J, Demaison J (2011) Accuracy of rotational constants. J Mol Struct 988:119–127
Vogt N, Demaison J, Vogt J, Rudolph HD (2014) Why it is sometimes difficult to determine the
accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules
containing the OH or the CH 3 group. J Comput Chem 35:2333–2342
Vogt N, Demaison J, Cocinero EJ, Écija P, Lesarri A, Rudolph HD, Vogt J (2016) The equilibrium
molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation
method and coupled-cluster computations. Phys Chem Chem Phys 18:15555–15563
Vogt N, Demaison J, Krasnoshchekov SV, Stepanov NF (2017) Determination of accurate semiexperimental equilibrium structure of proline using efficient transformations of anharmonic force
fields among the series of isotopologues. Mol Phys 115:942–951
Vogt N, Demaison J, Rudolph HD, Juanes M, Fernández J, Lesarri A (2018) Semiexperimental and
mass-dependent structures by the mixed regression method: accurate equilibrium structure and
failure of the Kraitchman method for ethynylcyclohexane. J Chem Phys 148:064306
Watson JKG (1973) The estimation of equilibrium molecular structures from zero-point rotational
constants. J Mol Spectrosc 48:479–502
Watson JKG (1977) Aspect of quartic and sextic centrifugal effects on rotational energy levels. In:
Durig JR (ed) Vibrational spectra and structure, vol 6. Elsevier, Amsterdam, pp 2–89
Watson JKG, Roytburg A, Ulrich W (1999) Least-squares mass-dependence molecular structures.
J Mol Spectrosc 196:102–119
Woods RC (1988) Microwave spectroscopy of molecular ions in the laboratory and in space. Phil
Trans R Soc London A 324:141–146