文件名称:nsym
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该程序用于模拟非对称陀螺分子的转动光谱。可以用于计算最大J为250的谱线,并可以对测得的谱线进行模拟耦合。-This program embodies most features deemed necessary for this type of calculation:
Watson s reduced asymmetric top Hamiltonian up to decadic terms, with Wang factorization
Reductions A and S, representations Ir and IIIr (note the idiosyncrasy that the latter is not IIIl so that signs of the off-diagonal quartic, sextic.... constants will be reversed)
J up to 250, N.lines up to 10000, the latter can easily be increased by changing NLINES in PARAMETER statements
Lines can have differing measurement errors for unequal weighting and fitting of blended lines is supported
Lines can carry annotations, both at the end of each transition, as well as between transition declarations, in the form of full comments, or just spacing lines
Automatic generation of entries for the various Q-type bands and the high-J, R-type bands (see J.Mol.Spectrosc. 177,240(1996) and 178,125(1996))
Publication type formatting of resulting constants and cleaned up output of the frequency table for elect
Watson s reduced asymmetric top Hamiltonian up to decadic terms, with Wang factorization
Reductions A and S, representations Ir and IIIr (note the idiosyncrasy that the latter is not IIIl so that signs of the off-diagonal quartic, sextic.... constants will be reversed)
J up to 250, N.lines up to 10000, the latter can easily be increased by changing NLINES in PARAMETER statements
Lines can have differing measurement errors for unequal weighting and fitting of blended lines is supported
Lines can carry annotations, both at the end of each transition, as well as between transition declarations, in the form of full comments, or just spacing lines
Automatic generation of entries for the various Q-type bands and the high-J, R-type bands (see J.Mol.Spectrosc. 177,240(1996) and 178,125(1996))
Publication type formatting of resulting constants and cleaned up output of the frequency table for elect
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nsym.for