DOI: 10.1063/1.465450. Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering

Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering

10.1063/1.465450

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In order to reduce the memory requirements of quantum reactive scattering calculations based on delocalized basis sets, we use a discrete basis in a single interaction region coordinate system, resulting in a sparse Hamiltonian matrix. The resulting set of linear equations is solved via an iterative method which exploits their sparsity. Other important features of our formalism are the use of a truncated grid and distorted waves used to shrink the interaction region, and therefore the basis size. We demonstrate the method and assess its efficiency for the reaction D+H2→DH+H, at a total energy of 0.9 eV and zero total angular momentum (J=0).

Bibliography

Groenenboom, G. C., & Colbert, D. T. (1993). Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering. The Journal of Chemical Physics, 99(12), 9681â9696.

Authors 2

Gerrit C. Groenenboom (first)
Daniel T. Colbert (additional)

References 40 Referenced 123

10.1063/1.452459 / J. Chem. Phys. (1987)
10.1063/1.454462 / J. Chem. Phys. (1988)
10.1063/1.454784 / J. Chem. Phys. (1988)
10.1063/1.453763 / J. Chem. Phys. (1988)
10.1063/1.457650 / J. Chem. Phys. (1989)
10.1021/j100383a009 / J. Phys. Chem. (1990)
10.1063/1.464627 / J. Chem. Phys. (1993)
10.1063/1.457428 / J. Chem. Phys. (1989)
{'key': '2024021106504045500_r8'}
10.1063/1.462100 / J. Chem. Phys. (1992)
10.1063/1.1670812 / J. Chem. Phys. (1969)
{'key': '2024021106504045500_r11'}
{'key': '2024021106504045500_r12'}
10.1063/1.451775 / J. Chem. Phys. (1986)
10.1016/0009-2614(90)80078-R / Chem. Phys. Lett. (1990)
{'key': '2024021106504045500_r15'}
10.1137/0712047 / Siam J. Numer. Anal. (1975)
10.1063/1.465810 / J. Chem. Phys. (1993)
10.1016/0009-2614(82)83051-0 / Chem. Phys. Lett. (1982)
10.1063/1.448462 / J. Chem. Phys. (1985)
10.1063/1.451245 / J. Chem. Phys. (1986)
10.1063/1.458004 / J. Chem. Phys. (1990)
{'key': '2024021106504045500_r18d', 'first-page': '187', 'volume': '277', 'year': '1989', 'journal-title': 'NATO ASI Ser. C'} / NATO ASI Ser. C (1989)
10.1063/1.1696963 / J. Chem. Phys. (1965)
10.1063/1.1670738 / J. Chem. Phys. (1968)
10.1063/1.526624 / J. Math. Phys. (1985)
{'key': '2024021106504045500_r22'}
10.1016/0009-2614(82)87028-0 / Chem. Phys. Lett. (1982)
10.1016/0009-2614(83)87096-1 / Chem. Phys. Lett. (1983)
10.1063/1.435384 / J. Chem. Phys. (1977)
{'key': '2024021106504045500_r26'}
10.1063/1.454029 / J. Chem. Phys. (1988)
10.1063/1.436018 / J. Chem. Phys. (1978)
10.1063/1.436019 / J. Chem. Phys. (1978)
{'key': '2024021106504045500_r28b', 'first-page': '1514', 'volume': '71', 'year': '1979', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1979)
10.1016/0009-2614(93)85528-V / Chem. Phys. Lett. (1993)
{'key': '2024021106504045500_r30'}
10.1063/1.452944 / J. Chem. Phys. (1987)
10.1021/j100319a003 / J. Phys. Chem. (1988)
10.1021/j100174a052 / J. Phys. Chem. (1991)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 1:50 a.m.)
Indexed	1 week, 5 days ago (Aug. 22, 2025, 12:45 a.m.)
Issued	31 years, 8 months ago (Dec. 15, 1993)
Published	31 years, 8 months ago (Dec. 15, 1993)
Published Print	31 years, 8 months ago (Dec. 15, 1993)

Funders 0

None

BibTeX

@article{Groenenboom_1993, title={Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465450}, DOI={10.1063/1.465450}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Groenenboom, Gerrit C. and Colbert, Daniel T.}, year={1993}, month=dec, pages={9681–9696} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        22
      ]
    ],
    "date-time": "2025-08-22T04:45:09Z",
    "timestamp": 1755837909375
  },
  "reference-count": 40,
  "publisher": "AIP Publishing",
  "issue": "12",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1993,
        12,
        15
      ]
    ]
  },
  "abstract": "<jats:p>In order to reduce the memory requirements of quantum reactive scattering calculations based on delocalized basis sets, we use a discrete basis in a single interaction region coordinate system, resulting in a sparse Hamiltonian matrix. The resulting set of linear equations is solved via an iterative method which exploits their sparsity. Other important features of our formalism are the use of a truncated grid and distorted waves used to shrink the interaction region, and therefore the basis size. We demonstrate the method and assess its efficiency for the reaction D+H2\u2192DH+H, at a total energy of 0.9 eV and zero total angular momentum (J=0).</jats:p>",
  "DOI": "10.1063/1.465450",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:22:43Z",
    "timestamp": 1027686163000
  },
  "page": "9681-9696",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 123,
  "title": "Combining the discrete variable representation with the S-matrix Kohn method for quantum reactive scattering",
  "prefix": "10.1063",
  "volume": "99",
  "author": [
    {
      "given": "Gerrit C.",
      "family": "Groenenboom",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94702"
        }
      ]
    },
    {
      "given": "Daniel T.",
      "family": "Colbert",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94702"
        },
        {
          "name": "Department of Chemistry, University of Houston, Houston, Texas, 77204-5641"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021106504045500_r1",
      "doi-asserted-by": "crossref",
      "first-page": "6213",
      "DOI": "10.1063/1.452459",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "6233",
      "DOI": "10.1063/1.454462",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "4454",
      "DOI": "10.1063/1.454784",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r3",
      "doi-asserted-by": "crossref",
      "first-page": "4549",
      "DOI": "10.1063/1.453763",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "1528",
      "DOI": "10.1063/1.457650",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "7785",
      "DOI": "10.1021/j100383a009",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021106504045500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "342",
      "DOI": "10.1063/1.464627",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "6096",
      "DOI": "10.1063/1.457428",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r8"
    },
    {
      "key": "2024021106504045500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1982",
      "DOI": "10.1063/1.462100",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r10",
      "doi-asserted-by": "crossref",
      "first-page": "407",
      "DOI": "10.1063/1.1670812",
      "volume": "50",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r11"
    },
    {
      "key": "2024021106504045500_r12"
    },
    {
      "key": "2024021106504045500_r13",
      "doi-asserted-by": "crossref",
      "first-page": "4538",
      "DOI": "10.1063/1.451775",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r14",
      "doi-asserted-by": "crossref",
      "first-page": "200",
      "DOI": "10.1016/0009-2614(90)80078-R",
      "volume": "173",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106504045500_r15"
    },
    {
      "key": "2024021106504045500_r16",
      "doi-asserted-by": "crossref",
      "first-page": "617",
      "DOI": "10.1137/0712047",
      "volume": "12",
      "year": "1975",
      "journal-title": "Siam J. Numer. Anal."
    },
    {
      "key": "2024021106504045500_r17",
      "doi-asserted-by": "crossref",
      "first-page": "324",
      "DOI": "10.1063/1.465810",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r18",
      "doi-asserted-by": "crossref",
      "first-page": "483",
      "DOI": "10.1016/0009-2614(82)83051-0",
      "volume": "89",
      "year": "1982",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106504045500_r18a",
      "doi-asserted-by": "crossref",
      "first-page": "1400",
      "DOI": "10.1063/1.448462",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r18b",
      "doi-asserted-by": "crossref",
      "first-page": "900",
      "DOI": "10.1063/1.451245",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r18c",
      "doi-asserted-by": "crossref",
      "first-page": "2129",
      "DOI": "10.1063/1.458004",
      "volume": "92",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r18d",
      "first-page": "187",
      "volume": "277",
      "year": "1989",
      "journal-title": "NATO ASI Ser. C"
    },
    {
      "key": "2024021106504045500_r19",
      "doi-asserted-by": "crossref",
      "first-page": "1515",
      "DOI": "10.1063/1.1696963",
      "volume": "43",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r20",
      "doi-asserted-by": "crossref",
      "first-page": "4209",
      "DOI": "10.1063/1.1670738",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r21",
      "doi-asserted-by": "crossref",
      "first-page": "411",
      "DOI": "10.1063/1.526624",
      "volume": "26",
      "year": "1985",
      "journal-title": "J. Math. Phys."
    },
    {
      "key": "2024021106504045500_r22"
    },
    {
      "key": "2024021106504045500_r23",
      "doi-asserted-by": "crossref",
      "first-page": "43",
      "DOI": "10.1016/0009-2614(82)87028-0",
      "volume": "91",
      "year": "1982",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106504045500_r24",
      "doi-asserted-by": "crossref",
      "first-page": "321",
      "DOI": "10.1016/0009-2614(83)87096-1",
      "volume": "94",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106504045500_r25",
      "doi-asserted-by": "crossref",
      "first-page": "4086",
      "DOI": "10.1063/1.435384",
      "volume": "67",
      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r26"
    },
    {
      "key": "2024021106504045500_r27",
      "doi-asserted-by": "crossref",
      "first-page": "2492",
      "DOI": "10.1063/1.454029",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r28",
      "doi-asserted-by": "crossref",
      "first-page": "2457",
      "DOI": "10.1063/1.436018",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r28a",
      "doi-asserted-by": "crossref",
      "first-page": "2466",
      "DOI": "10.1063/1.436019",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r28b",
      "first-page": "1514",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r29",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1016/0009-2614(93)85528-V",
      "volume": "206",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021106504045500_r30"
    },
    {
      "key": "2024021106504045500_r31",
      "doi-asserted-by": "crossref",
      "first-page": "3888",
      "DOI": "10.1063/1.452944",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021106504045500_r32",
      "doi-asserted-by": "crossref",
      "first-page": "2087",
      "DOI": "10.1021/j100319a003",
      "volume": "92",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021106504045500_r33",
      "doi-asserted-by": "crossref",
      "first-page": "8299",
      "DOI": "10.1021/j100174a052",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Phys. Chem."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/99/12/9681/19077417/9681_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/99/12/9681/19077417/9681_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T06:50:56Z",
    "timestamp": 1707634256000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/99/12/9681/812888/Combining-the-discrete-variable-representation"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1993,
        12,
        15
      ]
    ]
  },
  "references-count": 40,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          1993,
          12,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.465450",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1993,
        12,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1993,
        12,
        15
      ]
    ]
  }
}