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Mendolicchio M, Penocchio E, Licari D, Tasinato N, Barone V (2017) Development and implementation of advanced fitting methods for the calculation of accurate molecular structures. J Chem
Theory Comput 13:3060–3075
Millen DJ (1985) Determination of stretching force constants of weakly bound dimers from
centrifugal distortion constants. Can J Chem 63:1477–1479
Mills IM (1972) Vibration-rotation structure in asymmetric and symmetric molecules. In: Rao KN,
Mathews CW (eds) Molecular spectroscopy: modern research, vol 1. Academic Press, New York,
pp 115–140
Morino Y, Matsumura C (1967) Microwave spectra and equilibrium structure of carbonyl sulfide.
Bull Chem Soc Japan 40:1095–1100
Morino Y, Tanimoto M (1994) Analysis of Darling-Dennison interactions and related phenomena
in the SO 2 molecule for the force field study. J Mol Spectrosc 166:310–320
Nakata M, Fukuyama T, Kuchitsu K, Takeo H, Matsumura C (1980) Molecular structure of phosgene
as studied by gas electron diffraction and microwave spectroscopy: the r s , r m , and r e structures.
J Mol Spectrosc 83:118–129
Nakata M, Sugie M, Takeo H, Matsumura C, Fukuyama T, Kuchitsu K (1981) Structure of dichlorine
monoxide as studied by microwave spectroscopy. Determination of equilibrium structure by a
modified mass dependence method. J Mol Spectrosc 86:241–249
Ngarï MS, Xu Y, Jäger W (1999) Rotational Spectroscopic Investigation of the Weak Interaction
between CO and N 2 O. J Mol Spectrosc 197:244–253
Novick SE (1977) Centrifugal distortion in weakly bound linear triatomic molecules. J Mol
Spectrosc 68:77–80
Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbres S, Tasinato N, Mendolicchio M, Kraus
P, Gauss J, Puzzarini C, Grabow J-U, Barone V (2018) Unveiling the sulfur-sulfur bridge: accurate
structural and energetic characterization of a homochalcogen intermolecular bond. Angew Chem
Int Ed 57:15822–15826
Penocchio E, Piccardo M, Barone V (2015) Semiexperimental equilibrium structures for building
blocks of organic and biological molecules: the B2PLYP route. J Chem Theory Comput 11:4689–
4707
Piccardo M, Penocchio E, Puzzarini C, Biczysko M, Barone V (2015) Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation
and application to semirigid organic molecules. J Phys Chem A 119:2058–2082
Pierce L (1959) Note on the use of ground state rotational constants in the determination of molecular
structures. J Mol Spectrosc 3:575–580
Pulay P, Meyer W, Boggs JE (1978) Cubic force constants and equilibrium geometry of methane
from Hartree − Fock and correlated wavefunctions. J Chem Phys 68:5077–5085
Puzzarini C, Tarroni R, Palmieri P, Carter S, Dore L (1996a) Accurate ab initio prediction of the
equilibrium geometry of HCO + and rovibrational energy levels of DCO + . Mol Phys 87:879–898
Puzzarini C, Tarroni R, Palmieri P, Demaison J, Senent ML (1996b) Rotational energy levels and
equilibrium geometry of HCP. J Chem Phys 105:3132–3141
Puzzarini C, Cazzoli G, Baldacci A, Baldan A, Michauk C, Gauss J (2007) Rotational spectra of
rare isotopic species of bromofluoromethane: Determination of the equilibrium structure from
ab initio calculations and microwave spectroscopy. J Chem Phys 127:164302
Puzzarini C, Stanton JF, Gauss J (2010) Quantum-chemical calculation of spectroscopic parameters
for rotational spectroscopy. Int Rev Phys Chem 29:273–367
Rudolph HD (1991) Contribution to the systematics of r 0 -derived molecular structure determinations from rotational parameters. Struct Chem 2:581–588
Rudolph HD, Demaison J (2011) Determination of structural parameters from the inertial moments.
In: Demaison J, Boggs JE, Császár AG (eds) Equilibrium molecular structures. CRC Press, Boca
Raton, pp 125–158
Sipachev VA (2004) The use of quantum-mechanical third-order force constants in structural studies.
J Mol Struct 693:235–240
165
Mendolicchio M, Penocchio E, Licari D, Tasinato N, Barone V (2017) Development and implementation of advanced fitting methods for the calculation of accurate molecular structures. J Chem
Theory Comput 13:3060–3075
Millen DJ (1985) Determination of stretching force constants of weakly bound dimers from
centrifugal distortion constants. Can J Chem 63:1477–1479
Mills IM (1972) Vibration-rotation structure in asymmetric and symmetric molecules. In: Rao KN,
Mathews CW (eds) Molecular spectroscopy: modern research, vol 1. Academic Press, New York,
pp 115–140
Morino Y, Matsumura C (1967) Microwave spectra and equilibrium structure of carbonyl sulfide.
Bull Chem Soc Japan 40:1095–1100
Morino Y, Tanimoto M (1994) Analysis of Darling-Dennison interactions and related phenomena
in the SO 2 molecule for the force field study. J Mol Spectrosc 166:310–320
Nakata M, Fukuyama T, Kuchitsu K, Takeo H, Matsumura C (1980) Molecular structure of phosgene
as studied by gas electron diffraction and microwave spectroscopy: the r s , r m , and r e structures.
J Mol Spectrosc 83:118–129
Nakata M, Sugie M, Takeo H, Matsumura C, Fukuyama T, Kuchitsu K (1981) Structure of dichlorine
monoxide as studied by microwave spectroscopy. Determination of equilibrium structure by a
modified mass dependence method. J Mol Spectrosc 86:241–249
Ngarï MS, Xu Y, Jäger W (1999) Rotational Spectroscopic Investigation of the Weak Interaction
between CO and N 2 O. J Mol Spectrosc 197:244–253
Novick SE (1977) Centrifugal distortion in weakly bound linear triatomic molecules. J Mol
Spectrosc 68:77–80
Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbres S, Tasinato N, Mendolicchio M, Kraus
P, Gauss J, Puzzarini C, Grabow J-U, Barone V (2018) Unveiling the sulfur-sulfur bridge: accurate
structural and energetic characterization of a homochalcogen intermolecular bond. Angew Chem
Int Ed 57:15822–15826
Penocchio E, Piccardo M, Barone V (2015) Semiexperimental equilibrium structures for building
blocks of organic and biological molecules: the B2PLYP route. J Chem Theory Comput 11:4689–
4707
Piccardo M, Penocchio E, Puzzarini C, Biczysko M, Barone V (2015) Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation
and application to semirigid organic molecules. J Phys Chem A 119:2058–2082
Pierce L (1959) Note on the use of ground state rotational constants in the determination of molecular
structures. J Mol Spectrosc 3:575–580
Pulay P, Meyer W, Boggs JE (1978) Cubic force constants and equilibrium geometry of methane
from Hartree − Fock and correlated wavefunctions. J Chem Phys 68:5077–5085
Puzzarini C, Tarroni R, Palmieri P, Carter S, Dore L (1996a) Accurate ab initio prediction of the
equilibrium geometry of HCO + and rovibrational energy levels of DCO + . Mol Phys 87:879–898
Puzzarini C, Tarroni R, Palmieri P, Demaison J, Senent ML (1996b) Rotational energy levels and
equilibrium geometry of HCP. J Chem Phys 105:3132–3141
Puzzarini C, Cazzoli G, Baldacci A, Baldan A, Michauk C, Gauss J (2007) Rotational spectra of
rare isotopic species of bromofluoromethane: Determination of the equilibrium structure from
ab initio calculations and microwave spectroscopy. J Chem Phys 127:164302
Puzzarini C, Stanton JF, Gauss J (2010) Quantum-chemical calculation of spectroscopic parameters
for rotational spectroscopy. Int Rev Phys Chem 29:273–367
Rudolph HD (1991) Contribution to the systematics of r 0 -derived molecular structure determinations from rotational parameters. Struct Chem 2:581–588
Rudolph HD, Demaison J (2011) Determination of structural parameters from the inertial moments.
In: Demaison J, Boggs JE, Császár AG (eds) Equilibrium molecular structures. CRC Press, Boca
Raton, pp 125–158
Sipachev VA (2004) The use of quantum-mechanical third-order force constants in structural studies.
J Mol Struct 693:235–240