### Abstract

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.

Original language | English (US) |
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Pages (from-to) | 46-54 |

Number of pages | 9 |

Journal | Computer Physics Communications |

Volume | 128 |

Issue number | 1 |

DOIs | |

State | Published - Jun 9 2000 |

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### ASJC Scopus subject areas

- Computer Science Applications
- Physics and Astronomy(all)

### Cite this

**Fully coupled six-dimensional calculations of rovibrational eigenstates of floppy four-atom molecules.** / Bacic, Zlatko.

Research output: Contribution to journal › Article

}

TY - JOUR

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

AU - Bacic, Zlatko

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.

UR - http://www.scopus.com/inward/record.url?scp=0034625273&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034625273&partnerID=8YFLogxK

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

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

M3 - Article

VL - 128

SP - 46

EP - 54

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 1

ER -