ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Quantum mechanical calculations on KCN, LiCN, and ArHCl with two-dimensional (2D) potentials show that the Born–Oppenheimer separation scheme with the slow coordinate as the adiabatic variable is reliable for regular states but not for chaotic states. Three-dimensional (3D) calculations on KCN and ArHCl, where the coupling of CN or HCl motion with the other coordinates is introduced through the kinetic part of the Hamiltonian, demonstrate the existence of an extra constant of motion even for high excitations of the diatom. In 3D, cuts through the wave function show regular nodal patterns across the regular and chaotic coordinates. However, the number of nodes displaced by the chaotic coordinate varies for different values of the third constant coordinate. It is suggested that these plots provide a useful diagnostic aid for multidimensional irregular states. The adiabatic separation of regular motion gives results in excellent agreement with fully coupled 3D calculations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450764
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