A new D3h symmetry-adapted method for highly excited vibrational levels of floppy triatomics: the H+                         3 molecule

Z. Bačić; J. Z.H. Zhang

doi:10.1016/0009-2614(91)80027-U

A new D_3h symmetry-adapted method for highly excited vibrational levels of floppy triatomics: the H⁺ ₃ molecule

Z. Bačić, J. Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

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 D_3h 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.

Original language	English (US)
Pages (from-to)	513-520
Number of pages	8
Journal	Chemical Physics Letters
Volume	184
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(91)80027-U
State	Published - Oct 4 1991

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(91)80027-U

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@article{0735b2dde1b442aabe6ca943a7fc3a4d,

title = "A new D3h symmetry-adapted method for highly excited vibrational levels of floppy triatomics: the H+ 3 molecule",

abstract = "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.",

author = "Z. Ba{\v c}i{\'c} and Zhang, {J. Z.H.}",

note = "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.",

year = "1991",

month = oct,

day = "4",

doi = "10.1016/0009-2614(91)80027-U",

language = "English (US)",

volume = "184",

pages = "513--520",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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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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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

A new D_3h symmetry-adapted method for highly excited vibrational levels of floppy triatomics: the H⁺ ₃ molecule

Abstract

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