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Clabo DA, Allen WD, Remington RB, Yamaguchi Y, Schaeffer HF III (1988) A systematic study
of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field
higher-derivative methods. Asymmetric top molecules. Chem Phys 123:187–239
Costain CC (1958) Determination of molecular structures from ground state rotational constants. J
Chem Phys 29:864–874
Costain CC (1966) Further comments on the accuracy of r s substitution structures. Trans Amer
Cryst Ass 2:157–164
Costain CC, Srivastava GP (1961) Study of hydrogen bonding. The microwave rotation spectrum
of CF 3 COOH–HCOOH. J Chem Phys 35:1903–1904
Costain CC, Srivastava GP (1964) Microwave rotation spectra of hydrogen-bonded molecules. J
Chem Phys 41:1620–1627
Craig NC, Demaison J, Groner P, Rudolph HD, Vogt N (2015) Electron delocalization in polyenes:
a semiexperimental equilibrium structure for (3E)-1,3,5-hexatriene and theoretical structures for
(3Z,5Z)-, (3E,5E)-, and (3E,5Z)-1,3,5,7-octatetraene. J Phys Chem A 119:195–204
Demaison J (2007) Experimental, semiexperimental and ab initio equilibrium structures. Mol Phys
105:3109–3138
Demaison J, Császár AG (2012) Equilibrium CO bond lengths. J Mol Struct 1023:7–14
Demaison J, Liévin J (2008) Equilibrium structure of the hydrogen bonded dimer H 2 O · · · HF. Mol
Phys 106:1249–1256
Demaison J, Nemes L (1979) A correlation between the vibrational correction ε and the effective
moment of inertia. J Mol Struct 55:295–299
Demaison J, Rudolph HD (2002) When is the substitution structure not reliable? J Mol Spectrosc
215:78–84
Demaison J, Wlodarczak G (1994) The equilibrium C-H bond length. Struct Chem 5:57–66
Demaison J, Wlodarczak G, Burie J, Bürger H (1990) The rotational spectrum of germyl chloride:
determination and comparison of the substitution, double substitution, and equilibrium structures.
J Mol Spectrosc 140:322–339
Demaison J, Wlodarczak G, Rudolph HD (1997) Determination of reliable structures from rotational
constants. In: Hargittai M, Hargittai I (eds) Advances in molecular structure research, vol 3. JAI
Press, Greenwich
Demaison J, Margulès L, Rudolph HD (2010) Accurate determination of an equilibrium structure
in the presence of a small coordinate. J Mol Struct 978:229–233
Demaison J, Császár AG, Margulès LD, Rudolph HD (2011) Equilibrium structures of heterocyclic molecules with large principal axis rotations upon isotopic substitution. J Phys Chem A
115:14078–14091
Demaison J, Vogt N, Ksenafontov DN (2020) Accuracy of semiexperimental equilibrium structures:
sulfine as an example. J Molecular Struct. https://doi.org/10.1016/j.molstruc.2019.127676
Dore L, Beninati S, Puzzarini C, Cazzoli G (2003) Study of vibrational interactions in DCO + by
millimeter-wave spectroscopy and determination of the equilibrium structure of the formyl ion.
J Chem Phys 118:7857–7862
Dréan P, Demaison J, Poteau L, Denis J-M (1996) Rotational spectrum and structure of HCP. J Mol
Spectrosc 176:139–145
East ALL, Allen WD (1995) The anharmonic force field and equilibrium molecular structure of
ketene. J Chem Phys 102:8506–8532
East ALL, Johnson CS, Allen WD (1993) Characterization of the ˜
X 1 A’ state of isocyanic acid. J
Chem Phys 98:1299–1328
Flaud J-M, Lafferty WJ (1993) 32 S 16 O 2 : a refined analysis of the 3ν 3 band and determination of
equilibrium rotational constants. J Mol Spectrosc 161:396–402
Frisch MJ, Trucks GW, Schlegel HB, et al (2016) Gaussian 16. Gaussian, Inc., Wallingford CT,
2016. See https://gaussian.com/
Gordy W, Cook RL (1984) Microwave molecular spectra. Wiley, New York
Graner G, Rossetti C, Bailly D (1986) The carbon dioxide molecule. A test case for the r 0 , r e and
r m structures. Mol Phys 58:627–636
163
Clabo DA, Allen WD, Remington RB, Yamaguchi Y, Schaeffer HF III (1988) A systematic study
of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field
higher-derivative methods. Asymmetric top molecules. Chem Phys 123:187–239
Costain CC (1958) Determination of molecular structures from ground state rotational constants. J
Chem Phys 29:864–874
Costain CC (1966) Further comments on the accuracy of r s substitution structures. Trans Amer
Cryst Ass 2:157–164
Costain CC, Srivastava GP (1961) Study of hydrogen bonding. The microwave rotation spectrum
of CF 3 COOH–HCOOH. J Chem Phys 35:1903–1904
Costain CC, Srivastava GP (1964) Microwave rotation spectra of hydrogen-bonded molecules. J
Chem Phys 41:1620–1627
Craig NC, Demaison J, Groner P, Rudolph HD, Vogt N (2015) Electron delocalization in polyenes:
a semiexperimental equilibrium structure for (3E)-1,3,5-hexatriene and theoretical structures for
(3Z,5Z)-, (3E,5E)-, and (3E,5Z)-1,3,5,7-octatetraene. J Phys Chem A 119:195–204
Demaison J (2007) Experimental, semiexperimental and ab initio equilibrium structures. Mol Phys
105:3109–3138
Demaison J, Császár AG (2012) Equilibrium CO bond lengths. J Mol Struct 1023:7–14
Demaison J, Liévin J (2008) Equilibrium structure of the hydrogen bonded dimer H 2 O · · · HF. Mol
Phys 106:1249–1256
Demaison J, Nemes L (1979) A correlation between the vibrational correction ε and the effective
moment of inertia. J Mol Struct 55:295–299
Demaison J, Rudolph HD (2002) When is the substitution structure not reliable? J Mol Spectrosc
215:78–84
Demaison J, Wlodarczak G (1994) The equilibrium C-H bond length. Struct Chem 5:57–66
Demaison J, Wlodarczak G, Burie J, Bürger H (1990) The rotational spectrum of germyl chloride:
determination and comparison of the substitution, double substitution, and equilibrium structures.
J Mol Spectrosc 140:322–339
Demaison J, Wlodarczak G, Rudolph HD (1997) Determination of reliable structures from rotational
constants. In: Hargittai M, Hargittai I (eds) Advances in molecular structure research, vol 3. JAI
Press, Greenwich
Demaison J, Margulès L, Rudolph HD (2010) Accurate determination of an equilibrium structure
in the presence of a small coordinate. J Mol Struct 978:229–233
Demaison J, Császár AG, Margulès LD, Rudolph HD (2011) Equilibrium structures of heterocyclic molecules with large principal axis rotations upon isotopic substitution. J Phys Chem A
115:14078–14091
Demaison J, Vogt N, Ksenafontov DN (2020) Accuracy of semiexperimental equilibrium structures:
sulfine as an example. J Molecular Struct. https://doi.org/10.1016/j.molstruc.2019.127676
Dore L, Beninati S, Puzzarini C, Cazzoli G (2003) Study of vibrational interactions in DCO + by
millimeter-wave spectroscopy and determination of the equilibrium structure of the formyl ion.
J Chem Phys 118:7857–7862
Dréan P, Demaison J, Poteau L, Denis J-M (1996) Rotational spectrum and structure of HCP. J Mol
Spectrosc 176:139–145
East ALL, Allen WD (1995) The anharmonic force field and equilibrium molecular structure of
ketene. J Chem Phys 102:8506–8532
East ALL, Johnson CS, Allen WD (1993) Characterization of the ˜
X 1 A’ state of isocyanic acid. J
Chem Phys 98:1299–1328
Flaud J-M, Lafferty WJ (1993) 32 S 16 O 2 : a refined analysis of the 3ν 3 band and determination of
equilibrium rotational constants. J Mol Spectrosc 161:396–402
Frisch MJ, Trucks GW, Schlegel HB, et al (2016) Gaussian 16. Gaussian, Inc., Wallingford CT,
2016. See https://gaussian.com/
Gordy W, Cook RL (1984) Microwave molecular spectra. Wiley, New York
Graner G, Rossetti C, Bailly D (1986) The carbon dioxide molecule. A test case for the r 0 , r e and
r m structures. Mol Phys 58:627–636