TY - JOUR
T1 - A new D3h symmetry-adapted method for highly excited vibrational levels of floppy triatomics
T2 - the H+ 3 molecule
AU - Bačić, Z.
AU - Zhang, J. Z.H.
N1 - Funding Information:
In the course of this research, ZB was supported in part by a grant from the National Science Foundation (Grant CHE-9006672). Also, both ZB and JZHZ acknowledge the donors of The Petroleum Research Fund, administered by the ACS, for partial support of this research. ZB and JZHZ gratefully acknowledge the Camille and Henry Dreyfus Foundation Distinguished New Faculty Awards. We thank Dr. Jonathan Tennyson (University College London) for sending us the Hi potential subroutine used in this work.
PY - 1991/10/4
Y1 - 1991/10/4
N2 - A novel method for accurate calculation of highly excited large amplitude motion vibrational states of triatomic molecules is presented, which employs three sets of Jacobi coordinates. The method is particularly well suited for D3h floppy systems, since it allows easy construction of basis sets which reflect the full S3 permutational symmetry of the three identical nuclei. This reduces the computational effort and leads to unambiguous symmetry assignment of the calculated levels. The application to H+ 3 has produced converged vibrational (J=0) levels up to ≈30000 cm-1 above the potential minimum; their energies are in excellent agreement with, or lower than, those from previous calculations.
AB - A novel method for accurate calculation of highly excited large amplitude motion vibrational states of triatomic molecules is presented, which employs three sets of Jacobi coordinates. The method is particularly well suited for D3h floppy systems, since it allows easy construction of basis sets which reflect the full S3 permutational symmetry of the three identical nuclei. This reduces the computational effort and leads to unambiguous symmetry assignment of the calculated levels. The application to H+ 3 has produced converged vibrational (J=0) levels up to ≈30000 cm-1 above the potential minimum; their energies are in excellent agreement with, or lower than, those from previous calculations.
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U2 - 10.1016/0009-2614(91)80027-U
DO - 10.1016/0009-2614(91)80027-U
M3 - Article
AN - SCOPUS:0040536928
VL - 184
SP - 513
EP - 520
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -