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6.2 Mechanism comparison tool ...................................................................................................... 81
6.2.1 General description ............................................................................................................... 81
6.2.2 Procedure of mechanisms comparison ................................................................................. 84
7. Specifying substance name using Substance name wizard ............................ 86
7.1 Introduction ................................................................................................................................. 86
7.2 Rules for substance name specification with the use of the Substance name wizard ........ 86
7.2.1 The particle is in the ground electronic state and
vibrational-rotational thermally equilibrium state ............................................................................ 86
7.2.2 The particle is in the exited electronic state and
vibrational-rotational thermally equilibrium state ............................................................................ 87
7.2.3 The particle is a molecule in the ground electronic state with the
vibrational modes 1, 2… in the definite quantum states specified by the
vibrational quantum numbers v1, v2…, and other vibrational modes and
rotational degrees of freedom are at thermal equilibrium .............................................................. 87
7.2.4 The particle is a molecule in the exited electronic state and
with the vibrational modes 1, 2… in the definite quantum states specified
by the vibrational quantum numbers v1, v2…, and other vibrational modes
and rotational degrees of freedom are at thermal equilibrium ....................................................... 87
7.2.5 The particle is an atom in the completely specified ground or excited electronic state ........ 88
7.2.6 The particle is an atom in the artificial excited electronic state ............................................. 94
7.2.7 The particle is a linear molecule in the completely specified ground or excited
electronic state ............................................................................................................................... 95
7.2.8 The particle is a linear molecule in the artificial excited electronic state ............................... 98
7.2.9 The particle is a nonlinear polyatomic molecule in the completely specified
ground or excited electronic state .................................................................................................. 99
7.2.10 The particle is a polyatomic nonlinear molecule in the artificial excited electronic state ... 103
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KintechDB 1.5 User Manual
Kintech Lab