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Theoretical Kinetics Calculations on Reactions in the Interstellar Medium

Permanent Link: http://ncf.sobek.ufl.edu/NCFE004852/00001

Material Information

Title: Theoretical Kinetics Calculations on Reactions in the Interstellar Medium
Physical Description: Book
Language: English
Creator: Rooks, Benjamin
Publisher: New College of Florida
Place of Publication: Sarasota, Fla.
Creation Date: 2013
Publication Date: 2013

Subjects

Subjects / Keywords: Astrochemistry
Transition State Theory
Chemistry
Genre: bibliography   ( marcgt )
theses   ( marcgt )
government publication (state, provincial, terriorial, dependent)   ( marcgt )
born-digital   ( sobekcm )
Electronic Thesis or Dissertation

Notes

Abstract: Rate constants for four gas-phase reactions related to the formation of complex organic compounds in the interstellar medium were determined theoretically using the POLYRATE kinetics and Gaussian 09 electronic structure modeling programs. Variational transition state theory rate constants with multi-dimensional optimized tunneling corrections were determined at the M05-2X/6-311++G(d,p) level of theory, then compared to rate constants taken from the Kinetic Database for Astrochemistry (KIDA). For two of the reactions, tunneling effects were predicted to produce a sunstantial increase in the rate constant below 300 K. The primary models used in KIDA do not account for the effects of tunneling on rate constants, even though low temperature gas-phase reactions are an integral part of interstellar chemistry. Properly including these effects will be essential for developing accurate models of the chemistry occurring in the interstellar medium.
Statement of Responsibility: by Benjamin Rooks
Thesis: Thesis (B.A.) -- New College of Florida, 2013
Electronic Access: RESTRICTED TO NCF STUDENTS, STAFF, FACULTY, AND ON-CAMPUS USE
Bibliography: Includes bibliographical references.
Source of Description: This bibliographic record is available under the Creative Commons CC0 public domain dedication. The New College of Florida Libraries, as creator of this bibliographic record, has waived all rights to it worldwide under copyright law, including all related and neighboring rights, to the extent allowed by law.
Local: Faculty Sponsor: Shipman, Steven

Record Information

Source Institution: New College of Florida
Holding Location: New College of Florida
Rights Management: Applicable rights reserved.
Classification: local - S.T. 2013 R77
System ID: NCFE004852:00001

Permanent Link: http://ncf.sobek.ufl.edu/NCFE004852/00001

Material Information

Title: Theoretical Kinetics Calculations on Reactions in the Interstellar Medium
Physical Description: Book
Language: English
Creator: Rooks, Benjamin
Publisher: New College of Florida
Place of Publication: Sarasota, Fla.
Creation Date: 2013
Publication Date: 2013

Subjects

Subjects / Keywords: Astrochemistry
Transition State Theory
Chemistry
Genre: bibliography   ( marcgt )
theses   ( marcgt )
government publication (state, provincial, terriorial, dependent)   ( marcgt )
born-digital   ( sobekcm )
Electronic Thesis or Dissertation

Notes

Abstract: Rate constants for four gas-phase reactions related to the formation of complex organic compounds in the interstellar medium were determined theoretically using the POLYRATE kinetics and Gaussian 09 electronic structure modeling programs. Variational transition state theory rate constants with multi-dimensional optimized tunneling corrections were determined at the M05-2X/6-311++G(d,p) level of theory, then compared to rate constants taken from the Kinetic Database for Astrochemistry (KIDA). For two of the reactions, tunneling effects were predicted to produce a sunstantial increase in the rate constant below 300 K. The primary models used in KIDA do not account for the effects of tunneling on rate constants, even though low temperature gas-phase reactions are an integral part of interstellar chemistry. Properly including these effects will be essential for developing accurate models of the chemistry occurring in the interstellar medium.
Statement of Responsibility: by Benjamin Rooks
Thesis: Thesis (B.A.) -- New College of Florida, 2013
Electronic Access: RESTRICTED TO NCF STUDENTS, STAFF, FACULTY, AND ON-CAMPUS USE
Bibliography: Includes bibliographical references.
Source of Description: This bibliographic record is available under the Creative Commons CC0 public domain dedication. The New College of Florida Libraries, as creator of this bibliographic record, has waived all rights to it worldwide under copyright law, including all related and neighboring rights, to the extent allowed by law.
Local: Faculty Sponsor: Shipman, Steven

Record Information

Source Institution: New College of Florida
Holding Location: New College of Florida
Rights Management: Applicable rights reserved.
Classification: local - S.T. 2013 R77
System ID: NCFE004852:00001


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