Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

Hisao Nakamura; Donald G. Truhlar

doi:10.1063/1.1500734

Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

Hisao Nakamura, Donald G. Truhlar

Chemistry (Twin Cities)

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

153 Scopus citations

Abstract

An overview is given on three steps toward developing a more general, practical algorithm for calculating diabatic states. First, a strategy to apply the diabatization procedure to construct global diabatic PESs for multiarrangement reaction systems is provided. Second, criteria are given to check the validity of the scheme for problems involving rearrangements. Third, the method is extended to include dynamical correlation.

Original language	English (US)
Pages (from-to)	5576-5593
Number of pages	18
Journal	Journal of Chemical Physics
Volume	117
Issue number	12
DOIs	https://doi.org/10.1063/1.1500734
State	Published - Sep 22 2002

Publisher link

10.1063/1.1500734

Find It

Find It at U of M Libraries

Cite this

@article{1650f1778d624ba8a04f45495efeac0f,

title = "Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes",

abstract = "An overview is given on three steps toward developing a more general, practical algorithm for calculating diabatic states. First, a strategy to apply the diabatization procedure to construct global diabatic PESs for multiarrangement reaction systems is provided. Second, criteria are given to check the validity of the scheme for problems involving rearrangements. Third, the method is extended to include dynamical correlation.",

author = "Hisao Nakamura and Truhlar, {Donald G.}",

year = "2002",

month = sep,

day = "22",

doi = "10.1063/1.1500734",

language = "English (US)",

volume = "117",

pages = "5576--5593",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "12",

}

TY - JOUR

T1 - Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

AU - Nakamura, Hisao

AU - Truhlar, Donald G.

PY - 2002/9/22

Y1 - 2002/9/22

N2 - An overview is given on three steps toward developing a more general, practical algorithm for calculating diabatic states. First, a strategy to apply the diabatization procedure to construct global diabatic PESs for multiarrangement reaction systems is provided. Second, criteria are given to check the validity of the scheme for problems involving rearrangements. Third, the method is extended to include dynamical correlation.

AB - An overview is given on three steps toward developing a more general, practical algorithm for calculating diabatic states. First, a strategy to apply the diabatization procedure to construct global diabatic PESs for multiarrangement reaction systems is provided. Second, criteria are given to check the validity of the scheme for problems involving rearrangements. Third, the method is extended to include dynamical correlation.

UR - http://www.scopus.com/inward/record.url?scp=0037159101&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037159101&partnerID=8YFLogxK

U2 - 10.1063/1.1500734

DO - 10.1063/1.1500734

M3 - Article

AN - SCOPUS:0037159101

SN - 0021-9606

VL - 117

SP - 5576

EP - 5593

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

Abstract

Publisher link

Find It

Other files and links

Fingerprint

Cite this