000			02760cam a2200325 i 4500
003			OSt
005			20220404094956.0
008			161028s2017 enk 001 0 eng c
010			_a 2016039772
020			_a9781118825990 _q(pbk.)
040			_cCvSU Main Campus Library _erda
041			_aeng
050	0	0	_aQD455.3 _bE4J45 2017
100			_aJensen, Frank _eauthor _911596
245	1	0	_aIntroduction to computational chemistry / _cFrank Jensen.
250			_aThird edition.
260			_aChichester West Sussex, UK ; Hoboken, NJ : _bJohn Wiley & Sons, Ltd., _cc2017
300			_axxii, 638 pages _b ; _c25 cm
336			_atext _2rdacontent
337			_aunmediated _2rdamedia
338			_avolume _2rdacarrier
500			_aIncludes index.
505			_aIntroduction -- Force field methods -- Hartree-fock theory -- Electron correlation methods -- Basic sets -- Density functional methods -- Semi-empirical methods -- Valance bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques -- Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks -- Appendix A Notation -- Appendix B The Variational Principle -- The Hohenberg Kohn Theorems -- The Adiabatic Connection Formula -- Reference -- Appendix C Atomic Units -- Appendix D Matrix Construction -- Appendix E First and Second Quantization -- References.
520			_a"Following on from the success of the second edition, introduction to computational chemistry, third edition, provides an updated account of the fundamental principle underlying different methods, ranging from classical to sophisticated quantum models. Subjects covered include molecular structures and energetics, molecular properties, dynamic aspects, relative methods and qualitative models. An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advance undergraduates and graduate students entering the field of computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds."--Back cover
541			_aFund 164 _bCreative Mind Books Center _cPurchased _d09/05/2019 _e77539 _fNEJ _hPHP 4,480.00 _p2019-08-648 _q2019-1-0509
650		0	_aChemistry, Physical and theoretical _xData processing _91580
650		0	_aChemistry, Physical and theoretical _xMathematics _91580
856			_uhttp://library.cvsu.edu.ph/cgi-bin/koha/opac-retrieve-file.pl?id=4aa3069a04cdebe1d1de32ad6fe757b9 _yClick here to view the table of contents
942			_2lcc _cBK
999			_c34543 _d34543