Molecular Physical Chemistry : A Computer-based Approach using Mathematica® and Gaussian

This is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular...

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Bibliographic Details
Main Author: Teixeira-Dias, José J. C. (Author)
Corporate Author: SpringerLink (Online service)
Format: eBook
Language: English
Published: Cham : Springer International Publishing : Imprint: Springer, 2017.
Subjects:
fyzikální chemie
počítačové programy
termodynamika
physical chemistry
computer programs
thermodynamics
elektronické knihy
učebnice vysokých škol
electronic books
textbooks (higher)
ISBN: 9783319410937
Physical Description: 1 online resource (XVI, 457 p. 270 illus., 17 illus. in color.)

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Table of contents

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100 1 |a Teixeira-Dias, José J. C.  |e author. 
245 1 0 |a Molecular Physical Chemistry :  |b A Computer-based Approach using Mathematica® and Gaussian /  |c by José J. C. Teixeira-Dias. 
264 1 |a Cham :  |b Springer International Publishing :  |b Imprint: Springer,  |c 2017. 
300 |a 1 online resource (XVI, 457 p. 270 illus., 17 illus. in color.) 
336 |a text  |b txt  |2 rdacontent 
337 |a počítač  |b c  |2 rdamedia 
338 |a online zdroj  |b cr  |2 rdacarrier 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
520 |a This is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular structure (including an introduction to quantum chemical calculations), molecular symmetry and crystals. The application of physical-chemical knowledge and problem solving is demonstrated in a chapter on water, treating both the water molecule as well as water in condensed phases. This book presents the subjects on the basis of examples, exploring and running computer programs (Mathematica®), discussing the results of molecular orbital calculations (performed using Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica® codes are explained at the end of each chapter and cross-referenced with the text, enabling students to plot functions, solve equations, fit data, normalize probability functions, manipulate matrices and test physical models. In addition, the book presents clear and step-by-step explanations and provides detailed and complete answers to all exercises. In this way, it creates an active learning environment that can prepare students for pursuing their own research projects. Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computer-based problem solving in the molecular sciences.- Resumé vydavatel 
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650 0 7 |a počítačové programy  |2 czenas  |7 ph124516 
650 0 7 |a termodynamika  |2 czenas  |7 ph116437 
650 0 9 |a physical chemistry  |2 eczenas 
650 0 9 |a computer programs  |2 eczenas 
650 0 9 |a thermodynamics  |2 eczenas 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 7 |a učebnice vysokých škol  |7 fd133772  |2 czenas 
655 9 |a electronic books  |2 eczenas 
655 9 |a textbooks (higher)  |2 eczenas 
710 2 |a SpringerLink (Online service) 
776 0 8 |i Printed edition:  |z 9783319410920 
856 4 0 |u https://proxy.k.utb.cz/login?url=http://dx.doi.org/10.1007/978-3-319-41093-7  |y Plný text 
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992 |c NTK-SpringerCHEMS 
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