Molecule Types Vibrational Structure Vibrational Energy Levels and Franck-Condon Factors

Electronic State

One of these is required for each electronic sate for which vibrational structure is to be simulated. Mode specific settings are contained in the Vibrational Mode objects beneath the state, and possibly also Nuclear Co-ordinates for the state.

Settings

Colour	Colour - set to "None" to take value from elsewhere.
RveSelect	Only include given rovibronic symmetry - for normal use set to 'all'
S	Electron Spin
Symmetry	Symmetry of electronic state

Parameters

Origin	State Origin.
Width	Linewidth (rotation independent) for state.
A	Spin-orbit coupling constant.
LambdaSS	Spin - spin coupling constant (=1.5*ε).
o	Spin-spin coupling constant giving lambda doubling for Omega = 0 states.
Emax	Maximum energy to include in the vibrational basis.

Operations

Right click on the item in the constants window for the following operations in addition to the standard ones:

l Matrix...	Bring up the The l Matrix Window for the current state.
Print Information	Show calculated state information in the log window
Fix Centre of Mass	Shift atomic co-ordinates so centre of mass is at the origin
Normalize	Scale vibrational co-ordinates to be correctly normalized.
Orthogonalize	As "Fix Centre of Mass" and "Normalize", but also force the normal modes to be orthogonal to all the other normal modes, including translation and rotation.