Valence bond theory for chemical dynamics

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of pote...

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Published inJournal of computational chemistry Vol. 28; no. 1; pp. 73 - 86
Main Author Truhlar, Donald G.
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.01.2007
Wiley Subscription Services, Inc
Subjects
bonding
Chemical bonds
Chemistry
electronically excited states
Molecules
multireference character
potential energy surfaces
Quantum theory
reactivity
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Abstract This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond‐molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2007
AbstractList This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond-molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches. [PUBLICATION ABSTRACT]
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond-molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches.
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond-molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches.This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond-molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches.
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond‐molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2007
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond‐molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2007
Author Truhlar, Donald G.
Author_xml – sequence: 1
  givenname: Donald G.
  surname: Truhlar
  fullname: Truhlar, Donald G.
  email: truhlar@umn.edu
  organization: Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431
BackLink https://www.ncbi.nlm.nih.gov/pubmed/17058184$$D View this record in MEDLINE/PubMed
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1981; 57
1995; 102
1995; 103
1957; 27
2001; 115
1968
2001; 114
1981; 53
1966
1993; 26
1982; 59
1963; 85
2006; 39
1991; 94
1991; 95
2002 2002; 116 117
1975; 97
1968; 172
1936; 4
1994; 61
1979
1977
1971; 7
1985; 18
1986; 82
1971; 95
2005; 340
1986; 85
1977; 36
2005; 101
1970 1973; 52 58
2005; 109
1991; 91
1984
1977; 33
1983
1982
1981
1978; 68
1980
1989; 35
1989
1991; 229
1989; 61
2000; 113
1991; 78
2005; 114
2005; 358
1998
2003; 36
2002; 3
1996
1995
1993
2000; 112
1998; 63
1983; 79
1983; 78
1995; 7
1965; 43
2003; 109
2003; 107
2000; 103
2005; 122
1974; 61
2000; 104
2005; 123
2000; 78
1974; 60
2002; 124
1991; 64
1956; A69
2003; 25
1998; 71
1998; 424
2005; 16
2003; 101
2005; 11
1979; 83
1998; 49
2004; 121
2004; 120
2003; 119
2004; 127
2004; 126
2003; 118
2006; 73
2006; 418
1993; 207
1986; 132
2000; 6
1973; 58
1932; 5
1977; 66
2000; 330
2000; 332
2005; 26
2003; 110
1932; 2
1966; III
1927; 44
1997; 106
1997; 107
2003; 369
1961; 4
1980; 73
1997; 101
2001; 99
1998; 51
2003; 125
1937; 5
2003; 123
2005; 34
1990; 93
1990; 94
1984; 86
2004; 102
2000; 21
1934; 46
2000; 316
1995; 99
1999; 301
2006; 2
1998; 451
2004; 108
2003; 376
1955; 23
2004; 112
1976; 12
1989; 91
1989; 90
1978; 82
1939; A238
1998; 109
2001; 3
1988; 110
1999; 74
1999; 71
1949; 40
1998; 102
1966; 44
1990; 153
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Snippet This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence...
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SubjectTerms bonding
Chemical bonds
Chemistry
electronically excited states
Molecules
multireference character
potential energy surfaces
Quantum theory
reactivity
Title Valence bond theory for chemical dynamics
URI https://api.istex.fr/ark:/67375/WNG-06XRLV8B-8/fulltext.pdf
https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fjcc.20529
https://www.ncbi.nlm.nih.gov/pubmed/17058184
https://www.proquest.com/docview/222298269
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Volume 28
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