TY - JOUR

T1 - Fully coupled six-dimensional calculations of rovibrational eigenstates of floppy four-atom molecules

AU - Bačić, Zlatko

N1 - Funding Information:
This work has been supported in part by the National Science Foundation, through the Grant CHE-9613641. The donors of the Petroleum Research Fund, administered by the ACS, are also acknowledged for partial support of this research.

PY - 2000/6/9

Y1 - 2000/6/9

N2 - A methodology for rigorous and efficient quantum 6D calculation of the vibration-rotation levels of floppy four-atom molecules is reviewed. The rovibrational Hamiltonian in the diatom-diatom Jacobi coordinates is employed. The distance between the diatomic centers of mass is discretized by means of the discrete variable representation (DVR). At each DVR point, a 5D Hamiltonian is diagonalized. The quasiadiabatic basis of the 5D eigenvectors reduces greatly the dimension of the final Hamiltonian matrix, allowing its direct diagonalization to give the rovibrational energy levels and wave functions. The methodology lends itself well to implementation on parallel computers.

AB - A methodology for rigorous and efficient quantum 6D calculation of the vibration-rotation levels of floppy four-atom molecules is reviewed. The rovibrational Hamiltonian in the diatom-diatom Jacobi coordinates is employed. The distance between the diatomic centers of mass is discretized by means of the discrete variable representation (DVR). At each DVR point, a 5D Hamiltonian is diagonalized. The quasiadiabatic basis of the 5D eigenvectors reduces greatly the dimension of the final Hamiltonian matrix, allowing its direct diagonalization to give the rovibrational energy levels and wave functions. The methodology lends itself well to implementation on parallel computers.

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U2 - 10.1016/S0010-4655(99)00517-2

DO - 10.1016/S0010-4655(99)00517-2

M3 - Article

AN - SCOPUS:0034625273

SN - 0010-4655

VL - 128

SP - 46

EP - 54

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 1

ER -