DOI: 10.1063/1.463566. Vibrational relaxation and Bloch

Vibrational relaxation and Bloch–Redfield theory

10.1063/1.463566

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Bloch–Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulations. In this letter we present results which show that it is practical to use Bloch–Redfield theory to describe the relaxation of high-energy (≥kT) vibrational modes and that it gives answers which differ from the classical MD ones.

Bibliography

Figueirido, F. E., & Levy, R. M. (1992). Vibrational relaxation and BlochâRedfield theory. The Journal of Chemical Physics, 97(1), 703â706.

Authors 2

Francisco E. Figueirido (first)
Ronald M. Levy (additional)

References 36 Referenced 85

{'key': '2024021012473085800_r1', 'first-page': '605', 'volume': '73', 'year': '1989', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1989)
10.1016/0010-4655(91)90272-M / Comput. Phys. Commun. (1991)
10.1002/bbpc.19910950307 / Ber. Bunsenges. Phys. Chem. (1991)
10.1063/1.1742723 / J. Chem. Phys. (1956)
10.1063/1.1743423 / J. Chem. Phys. (1957)
10.1063/1.1696792 / J. Chem. Phys. (1965)
10.1063/1.449978 / J. Chem. Phys. (1986)
10.1021/j100158a030 / J. Phys. Chem. (1991)
10.1063/1.449981 / J. Chem. Phys. (1986)
10.1126/science.2675313 / Science (1989)
10.1126/science.3603005 / Science (1987)
{'key': '2024021012473085800_r7'}
10.1103/PhysRevLett.64.607 / Phys. Rev. Lett. (1990)
10.1016/0301-0104(89)87080-6 / Chem. Phys. (1989)
10.1021/j100366a033 / J. Phys. Chem. (1990)
10.1073/pnas.83.23.8982 / Proc. Natl. Acad. Sci. USA (1986)
10.1063/1.1677991 / J. Chem. Phys. (1972)
10.1063/1.1743328 / J. Chem. Phys. (1957)
{'key': '2024021012473085800_r12a'}
10.1063/1.1732461 / J. Chem. Phys. (1962)
10.1063/1.1731795 / J. Chem. Phys. (1961)
10.1063/1.452125 / J. Chem. Phys. (1987)
10.1063/1.1680859 / J. Chem. Phys. (1974)
{'key': '2024021012473085800_r16', 'first-page': '487', 'volume': '47', 'year': '1981', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1981)
10.1021/j100387a002 / J. Phys. Chem. (1990)
10.1063/1.435680 / J. Chem. Phys. (1978)
10.1063/1.450821 / J. Chem. Phys. (1986)
10.1103/PhysRev.89.728 / Phys. Rev. (1953)
10.1147/rd.11.0019 / IBM J. Res. Devel. (1957)
10.1021/ja00410a002 / J. Am. Chem. Assoc. (1981)
{'key': '2024021012473085800_r23'}
{'key': '2024021012473085800_r24'}
10.1002/jcc.540111009 / J. Comp. Chem. (1990)
{'key': '2024021012473085800_r26'}
10.1063/1.445120 / J. Chem. Phys. (1983)
10.1063/1.460627 / J. Chem. Phys. (1991)

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:27 a.m.)
Indexed	11 months, 3 weeks ago (Aug. 29, 2024, 9:09 a.m.)
Issued	33 years, 1 month ago (July 1, 1992)
Published	33 years, 1 month ago (July 1, 1992)
Published Print	33 years, 1 month ago (July 1, 1992)

Funders 0

None

BibTeX

@article{Figueirido_1992, title={Vibrational relaxation and Bloch–Redfield theory}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463566}, DOI={10.1063/1.463566}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Figueirido, Francisco E. and Levy, Ronald M.}, year={1992}, month=jul, pages={703–706} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        8,
        29
      ]
    ],
    "date-time": "2024-08-29T13:09:38Z",
    "timestamp": 1724936978897
  },
  "reference-count": 36,
  "publisher": "AIP Publishing",
  "issue": "1",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1992,
        7,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Bloch\u2013Redfield theory helps bridge the gap between classical molecular dynamics (MD) simulations and (still unavailable) full quantum-mechanical simulation of processes in condensed media. It allows one to describe quantum processes in terms of a few parameters which can be computed from MD simulations. In this letter we present results which show that it is practical to use Bloch\u2013Redfield theory to describe the relaxation of high-energy (\u2265kT) vibrational modes and that it gives answers which differ from the classical MD ones.</jats:p>",
  "DOI": "10.1063/1.463566",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:46:20Z",
    "timestamp": 1027687580000
  },
  "page": "703-706",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 85,
  "title": "Vibrational relaxation and Bloch\u2013Redfield theory",
  "prefix": "10.1063",
  "volume": "97",
  "author": [
    {
      "given": "Francisco E.",
      "family": "Figueirido",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, Wright-Rieman Laboratories, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08855-0939"
        }
      ]
    },
    {
      "given": "Ronald M.",
      "family": "Levy",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Wright-Rieman Laboratories, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08855-0939"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021012473085800_r1",
      "first-page": "605",
      "volume": "73",
      "year": "1989",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r2",
      "doi-asserted-by": "crossref",
      "first-page": "494",
      "DOI": "10.1016/0010-4655(91)90272-M",
      "volume": "63",
      "year": "1991",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "2024021012473085800_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1002/bbpc.19910950307",
      "volume": "95",
      "year": "1991",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024021012473085800_r3",
      "doi-asserted-by": "crossref",
      "first-page": "966",
      "DOI": "10.1063/1.1742723",
      "volume": "24",
      "year": "1956",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r3a",
      "doi-asserted-by": "crossref",
      "first-page": "867",
      "DOI": "10.1063/1.1743423",
      "volume": "26",
      "year": "1957",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r3b",
      "doi-asserted-by": "crossref",
      "first-page": "679",
      "DOI": "10.1063/1.1696792",
      "volume": "43",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r3c",
      "doi-asserted-by": "crossref",
      "first-page": "4894",
      "DOI": "10.1063/1.449978",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r4",
      "doi-asserted-by": "crossref",
      "first-page": "2059",
      "DOI": "10.1021/j100158a030",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021012473085800_r5",
      "doi-asserted-by": "crossref",
      "first-page": "4938",
      "DOI": "10.1063/1.449981",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r5a",
      "doi-asserted-by": "crossref",
      "first-page": "112",
      "DOI": "10.1126/science.2675313",
      "volume": "246",
      "year": "1989",
      "journal-title": "Science"
    },
    {
      "key": "2024021012473085800_r6",
      "doi-asserted-by": "crossref",
      "first-page": "1647",
      "DOI": "10.1126/science.3603005",
      "volume": "236",
      "year": "1987",
      "journal-title": "Science"
    },
    {
      "key": "2024021012473085800_r7"
    },
    {
      "key": "2024021012473085800_r8",
      "doi-asserted-by": "crossref",
      "first-page": "607",
      "DOI": "10.1103/PhysRevLett.64.607",
      "volume": "64",
      "year": "1990",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021012473085800_r9",
      "doi-asserted-by": "crossref",
      "first-page": "49",
      "DOI": "10.1016/0301-0104(89)87080-6",
      "volume": "131",
      "year": "1989",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021012473085800_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "1180",
      "DOI": "10.1021/j100366a033",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021012473085800_r10",
      "doi-asserted-by": "crossref",
      "first-page": "8982",
      "DOI": "10.1073/pnas.83.23.8982",
      "volume": "83",
      "year": "1986",
      "journal-title": "Proc. Natl. Acad. Sci. USA"
    },
    {
      "key": "2024021012473085800_r11",
      "doi-asserted-by": "crossref",
      "first-page": "505",
      "DOI": "10.1063/1.1677991",
      "volume": "57",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r12",
      "doi-asserted-by": "crossref",
      "first-page": "469",
      "DOI": "10.1063/1.1743328",
      "volume": "26",
      "year": "1957",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r12a"
    },
    {
      "key": "2024021012473085800_r12b",
      "doi-asserted-by": "crossref",
      "first-page": "3305",
      "DOI": "10.1063/1.1732461",
      "volume": "36",
      "year": "1962",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1931",
      "DOI": "10.1063/1.1731795",
      "volume": "34",
      "year": "1961",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r14",
      "doi-asserted-by": "crossref",
      "first-page": "2264",
      "DOI": "10.1063/1.452125",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r15",
      "doi-asserted-by": "crossref",
      "first-page": "4070",
      "DOI": "10.1063/1.1680859",
      "volume": "60",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r16",
      "first-page": "487",
      "volume": "47",
      "year": "1981",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r17",
      "doi-asserted-by": "crossref",
      "first-page": "8625",
      "DOI": "10.1021/j100387a002",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021012473085800_r18",
      "doi-asserted-by": "crossref",
      "first-page": "5528",
      "DOI": "10.1063/1.435680",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r19",
      "doi-asserted-by": "crossref",
      "first-page": "5378",
      "DOI": "10.1063/1.450821",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r20",
      "doi-asserted-by": "crossref",
      "first-page": "728",
      "DOI": "10.1103/PhysRev.89.728",
      "volume": "89",
      "year": "1953",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021012473085800_r21",
      "doi-asserted-by": "crossref",
      "first-page": "19",
      "DOI": "10.1147/rd.11.0019",
      "volume": "1",
      "year": "1957",
      "journal-title": "IBM J. Res. Devel."
    },
    {
      "key": "2024021012473085800_r22",
      "doi-asserted-by": "crossref",
      "first-page": "5998",
      "DOI": "10.1021/ja00410a002",
      "volume": "103",
      "year": "1981",
      "journal-title": "J. Am. Chem. Assoc."
    },
    {
      "key": "2024021012473085800_r23"
    },
    {
      "key": "2024021012473085800_r24"
    },
    {
      "key": "2024021012473085800_r25",
      "doi-asserted-by": "crossref",
      "first-page": "1169",
      "DOI": "10.1002/jcc.540111009",
      "volume": "11",
      "year": "1990",
      "journal-title": "J. Comp. Chem."
    },
    {
      "key": "2024021012473085800_r26"
    },
    {
      "key": "2024021012473085800_r27",
      "doi-asserted-by": "crossref",
      "first-page": "3959",
      "DOI": "10.1063/1.445120",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012473085800_r28",
      "doi-asserted-by": "crossref",
      "first-page": "4405",
      "DOI": "10.1063/1.460627",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/97/1/703/18999601/703_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/97/1/703/18999601/703_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T14:27:00Z",
    "timestamp": 1707575220000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/97/1/703/691768/Vibrational-relaxation-and-Bloch-Redfield"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1992,
        7,
        1
      ]
    ]
  },
  "references-count": 36,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          1992,
          7,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.463566",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1992,
        7,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1992,
        7,
        1
      ]
    ]
  }
}