gpop6irtsimply calculates a reduced moment of inertia and a rotational constant for an intramolecular rotation, for pre-examination purpose. It reads a pre-processed GPOP-format file,
basename.gpo, and prints output to standard output (or console, screen, display). The intramolecular rotation is designated by the two moiety specifications on the command-line (
basename.gpo. The intramolecular roter is specified by two moiety-inputs as command line arguments.
@', such as;
0123456789' or hyphens '
-', except that moiety-2 may contain '
@' as the second atom.
base file name: iprR100 moiety-1: 3-5-6-7 moiety-2: 1-2-4-8-9-10 two moieties are whole molecule. dihedral angle between moieties 1 and 2: -40.4044First three lines merely repeat the command-line inputs, provided that the abbreviation mark '
@' is explicitly expanded for moiety-2. The fourth line indicate whether the all atoms in the molecule is included in two moieties or not. The fifth and the last line of the first block indicates the dihedral angle between the plane including two pivots and the center of mass (c.o.m.) of moiety-1 and the plane including the pivots and c.o.m. of moiety-2. This information may be needed to define the angle of rotation.
[moiety-1] appI[amuA2]: 3.15188566 appB[cm-1]: 5.34842660 --- symmetric top --- symRedI[amuA2]: 2.55256513 symRedB[cm-1]: 6.60419157 --- asymmetric top --- asmRedI[amuA2]: 2.55109775 asmRedB[cm-1]: 6.60799027 [moiety-2] appI[amuA2]: 30.43526340 appB[cm-1]: 0.55388478 --- symmetric top --- symRedI[amuA2]: -25.44679284 symRedB[cm-1]: -0.66246577 --- asymmetric top --- asmRedI[amuA2]: 2.55109770 asmRedB[cm-1]: 6.60799040In many cases the result needed is the last
--- asymmetric top ---part of the
[moiety-1]output, either '
asmRedI[amuA2]' (the reduced moment inertia in aum Å2 unit) or '
asmRedB[cm-1]' (corresponding rotational constant in cm–1 unit). Other output are intermediate results or for diagnostic purpose. Briefly, the first part contains the apparent top moment of inertia (
appI) and corresponding rotational constant (
appB). The second
--- symmetric top ---part containes reduced moment of inertia (
symRedI) and rotational constant (
symRedB) calculated by symmetric formula.
[most resembling vibrations] mode-001: 0.79846374 mode-002: 0.59494241 mode-008: 0.14970760This may help to identify the corresponding vibrational mode. The similarity coefficient, the absolute figure of the dot product of vibrational mode vector and the internal rotation vector, is shown after the mode number.
appIis the top apparent moment of inertia around the axis, and is Am in Pitzer's definition. Thus,
appBis the corresponding rotational constant. The 'symmetric top' section reports the symmetric top properties  and
symRedIis the reduced moment of inertia of a symmetric top, Im, calculated by equation (1a) of , and accordingly,
symRedBis corresponding rotational constant.
asmRedIis the reduced moment of inertia calculated by equation (1) in . Due to the symmetric formula, the calculation for moiety-1 and moiety-2 should be the same except for the minor numerical errors, provided when two moieties cover while atoms in the molecule.
gpop6mrtfor detail of this problem.
|||K. S. Pitzer and W. D. Gwinn, J. Chem. Phys. 10, 428 (1942).|
|||K. S. Pitzer, J. Chem. Phys. 14, 239 (1946).|