Recent advances in computational thermochemistry and challenges for the future.

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Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is essential to many technologies. Thermochemical data provide information on stabilities and reactivities of molecules that are used, for example, in modeling reactions occurring in combustion, the atmosphere, and chemical vapor deposition. Thermochemical data is a key factor in the safe and successful scale-up of chemical processes in the chemical industry. Despite compilations of experimental thermochemical data of many molecules, there are numerous species for which there is no data. In addition, the data in the compilations is sometimes incorrect. Experimental measurements of thermochemical data ... continued below

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16 p.

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Curtiss, L. A. January 4, 1999.

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Description

Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is essential to many technologies. Thermochemical data provide information on stabilities and reactivities of molecules that are used, for example, in modeling reactions occurring in combustion, the atmosphere, and chemical vapor deposition. Thermochemical data is a key factor in the safe and successful scale-up of chemical processes in the chemical industry. Despite compilations of experimental thermochemical data of many molecules, there are numerous species for which there is no data. In addition, the data in the compilations is sometimes incorrect. Experimental measurements of thermochemical data are often expensive and difficult, so it is highly desirable to have computational methods that can make reliable predictions. Since the early 1970's when ab initio molecular orbital calculations became routine, one of the major goals of modern quantum chemistry has been the calculation of molecular thermochemical data to chemical accuracy ({+-} 1 kcal/mol). After several decades of work, considerable progress has been made in attaining this goal through advances in theoretical methodology, development of computer algorithms, and increases in computer power. It is now possible to calculate reliable thermochemical properties for a fairly wide variety of molecules.

Physical Description

16 p.

Notes

OSTI as DE00011197

Medium: P; Size: 16 pages

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  • Chemical Sciences Roundtable Workshop Report on 'Impact of Advances in Computing and Communications in chemical Sciences and Technology', Washington, DC (US), 11/01/1998--11/02/1998

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  • Report No.: ANL/CHM/CP-98080
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 11197
  • Archival Resource Key: ark:/67531/metadc624764

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • January 4, 1999

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  • June 16, 2015, 7:43 a.m.

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  • April 7, 2017, 3:23 p.m.

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Curtiss, L. A. Recent advances in computational thermochemistry and challenges for the future., article, January 4, 1999; Illinois. (digital.library.unt.edu/ark:/67531/metadc624764/: accessed December 13, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.