7.12 Software
197
Fig. 7.13 Diagram of the bond length deviations relative to the r se
e (MW) values for thymine (see
footnotes to Table 7.4). Reproduced from Journal of Molecular Structure, 1076. Vogt N, Demaison
J, Ksenafontov DN, Rudolph HD. A benchmark study of molecular structure by experimental and
theoretical methods: Equilibrium structure of thymine from microwave rotational constants and
coupled-cluster computations, 483–489. Copyright 2014, with permission from Elsevier
Fig. 7.14 Molecular model
of
bis(acetylacetonato)magnesium
(D 2d symmetry)
often used for calculations of vibrational amplitudes and corrections from quantumchemical force field.
7.13 The Way to Estimate Semiexperimental Equilibrium
Structures (r se
e ) for a Large Number of Molecules
There are more than 11,000 molecular structures determined by gas-phase electron
diffraction and rotational spectroscopy (see Chap. 10). Many of these structures,
197
Fig. 7.13 Diagram of the bond length deviations relative to the r se
e (MW) values for thymine (see
footnotes to Table 7.4). Reproduced from Journal of Molecular Structure, 1076. Vogt N, Demaison
J, Ksenafontov DN, Rudolph HD. A benchmark study of molecular structure by experimental and
theoretical methods: Equilibrium structure of thymine from microwave rotational constants and
coupled-cluster computations, 483–489. Copyright 2014, with permission from Elsevier
Fig. 7.14 Molecular model
of
bis(acetylacetonato)magnesium
(D 2d symmetry)
often used for calculations of vibrational amplitudes and corrections from quantumchemical force field.
7.13 The Way to Estimate Semiexperimental Equilibrium
Structures (r se
e ) for a Large Number of Molecules
There are more than 11,000 molecular structures determined by gas-phase electron
diffraction and rotational spectroscopy (see Chap. 10). Many of these structures,