%0 Book Section %1 doi:10.1021/bk-1998-0677.ch022 %A Irikura, Karl K. %B Computational Thermochemistry: prediction and estimation of molecular thermodynamics %C Washington %D 1998 %E Irikura, K. K. %E Frurip, D. J. %I American Chemical Society %K chemistry mechanics quantum review statistical thermodynamics %P 402--418 %R 10.1021/bk-1998-0677.ch022 %T Essential Statistical Thermodynamics %U http://cccbdb.nist.gov/thermo.asp %V 677 %X Some computational methods, particularly ab initio techniques, produce detailed molecular information but no thermodynamic information directly. Further calculations are needed to generate familiar, ideal-gas quantities such as the standard molar entropy (S°), heat capacity (Cp°), and enthalpy change H°(T)-H°(0). This Appendix details the necessary procedures, including worked examples. Thermochemical calculations can be extended to transition states of chemical reactions. Procedures are provided for converting such information into rate constants. Tables are also provided for unit conversions and physical constants. %& 22

@inbook{doi:10.1021/bk-1998-0677.ch022, abstract = { Some computational methods, particularly ab initio techniques, produce detailed molecular information but no thermodynamic information directly. Further calculations are needed to generate familiar, ideal-gas quantities such as the standard molar entropy (S°), heat capacity (Cp°), and enthalpy change [H°(T)-H°(0)]. This Appendix details the necessary procedures, including worked examples. Thermochemical calculations can be extended to transition states of chemical reactions. Procedures are provided for converting such information into rate constants. Tables are also provided for unit conversions and physical constants. }, added-at = {2013-04-20T05:04:43.000+0200}, address = {Washington}, author = {Irikura, Karl K.}, biburl = {https://www.bibsonomy.org/bibtex/29b5046c0c5cbd35dd69d78bb75552857/drmatusek}, booktitle = {Computational Thermochemistry: prediction and estimation of molecular thermodynamics}, chapter = 22, doi = {10.1021/bk-1998-0677.ch022}, editor = {Irikura, K. K. and Frurip, D. J.}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-1998-0677.ch022}, interhash = {ffa40b60758b1001501f58dca6c77835}, intrahash = {9b5046c0c5cbd35dd69d78bb75552857}, keywords = {chemistry mechanics quantum review statistical thermodynamics}, month = feb, note = {Updated edition at CCCBDB.}, pages = {402--418}, publisher = {American Chemical Society}, series = {ACS Symposium Series}, timestamp = {2013-04-20T05:32:39.000+0200}, title = {Essential Statistical Thermodynamics}, url = {http://cccbdb.nist.gov/thermo.asp}, volume = 677, year = 1998 }