The Resource Chemical Reactions : Basic Theory and Computing, by Antonio Laganà, Gregory A. Parker, (electronic resource)

Chemical Reactions : Basic Theory and Computing, by Antonio Laganà, Gregory A. Parker, (electronic resource)

Label
Chemical Reactions : Basic Theory and Computing
Title
Chemical Reactions
Title remainder
Basic Theory and Computing
Statement of responsibility
by Antonio Laganà, Gregory A. Parker
Creator
Contributor
Author
Provider
Subject
Language
eng
Summary
This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes.The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented
Member of
http://library.link/vocab/creatorName
Laganà, Antonio
Image bit depth
0
LC call number
QD450-801
Literary form
non fiction
http://library.link/vocab/relatedWorkOrContributorName
  • A. Parker, Gregory.
  • SpringerLink
Series statement
Theoretical Chemistry and Computational Modelling,
http://library.link/vocab/subjectName
  • Chemistry
  • Chemistry, Inorganic
  • Chemistry, Physical and theoretical
  • Chemistry, Physical and theoretical
  • Chemistry
  • Theoretical and Computational Chemistry
  • Physical Chemistry
  • Inorganic Chemistry
Label
Chemical Reactions : Basic Theory and Computing, by Antonio Laganà, Gregory A. Parker, (electronic resource)
Instantiates
Publication
Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
From the phenomenology of chemical reactions to the study of two body collisions -- A quantum approach to the two body problem -- Ab initio electronic structure for few body systems -- The treatment of few body reactions -- Complex reactive applications: a forward look to Open Science -- Appendices
Dimensions
unknown
Extent
XVI, 208 p. 61 illus., 43 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783319623566
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-319-62356-6
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
(DE-He213)978-3-319-62356-6
Label
Chemical Reactions : Basic Theory and Computing, by Antonio Laganà, Gregory A. Parker, (electronic resource)
Publication
Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
From the phenomenology of chemical reactions to the study of two body collisions -- A quantum approach to the two body problem -- Ab initio electronic structure for few body systems -- The treatment of few body reactions -- Complex reactive applications: a forward look to Open Science -- Appendices
Dimensions
unknown
Extent
XVI, 208 p. 61 illus., 43 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783319623566
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-319-62356-6
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
(DE-He213)978-3-319-62356-6

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