Register now to access 7 million high quality study materials (What's Course Hero?) Course Hero is the premier provider of high quality online educational resources. With millions of study documents, online tutors, digital flashcards and free courseware, Course Hero is helping students learn more efficiently and effectively. Whether you're interested in exploring new subjects or mastering key topics for your next exam, Course Hero has the tools you need to achieve your goals.
7 Pages
hwork8
Course: CHEM 5210, Fall 2008School: North Texas
Rating:
Word Count: 562
Document Preview
5210 CHEM ADV. PCHEM. Homework 8.1 (from book) To be a vaild electronic wavefunction it is required that P12 = -. (a) P12 [1s(1)2s(2)(1 2 - 1 2 )] = 1s(2)2s(1)(1 2 - 1 2 ) = - Not valid. (b) Not valid as only one electron is represented in (c) P12 [(1s(1)2s(2) - 2s(1)1s(2)) (1 2 - 1 2 )] = (2s(1)1s(2) - 1s(1)2s(2)) (2 1 - 2 1 ) = + (because sign of both spatial and spin functions change) (d) P12...
Unformatted Document Excerpt
Coursehero >> Texas >> North Texas >> CHEM 5210Course Hero has millions of student submitted documents similar to the one
below including study guides, practice problems, reference materials, practice exams, textbook help and tutor support.
Course Hero has millions of student submitted documents similar to the one
below including study guides, practice problems, reference materials, practice exams, textbook help and tutor support.
5210 CHEM ADV. PCHEM. Homework
8.1 (from book)
To be a vaild electronic wavefunction it is required that P12 = -.
(a)
P12 [1s(1)2s(2)(1 2 - 1 2 )] = 1s(2)2s(1)(1 2 - 1 2 ) = - Not valid.
(b)
Not valid as only one electron is represented in
(c)
P12 [(1s(1)2s(2) - 2s(1)1s(2)) (1 2 - 1 2 )] = (2s(1)1s(2) - 1s(1)2s(2)) (2 1 - 2 1 ) = + (because sign of both spatial and spin functions change)
(d)
P12 [1s(1)2s(2)1 2 - 2s(1)1s(2)1 2 + 1s(2)2s(2)1 2 - 2s(1)1s(2)1 2 ] = 2s(1)1s(2)1 2 - 1s(1)2s(2)1 2 + 2s(1)1s(2)1 2 - 1s(1)2s(2)1 2 = -[1s(1)2s(2)1 2 - 2s(1)1s(2)1 2 + 1s(1)2s(2)1 2 - 2s(1)1s(2)1 2 ] = - Chapter 9 covers a simpler way (Slater Determinants) to construct antisymmetric wavefunctions. 1
CHEM 5210 ADV. PCHEM. Homework
8.5 (from book)
(a)
= N ( + c)
| = 1 = N ( + c) | N ( + c) = N2 | + c | + c | + c2 |
= N 2 1 + 0 + 0 + c2 = N 2 (1 + c2 ) = 1 1 1 + c2
N=
(b)
sz = |sz | = N ( + c)|sz |N ( + c) = N2 |sz | + c |sz | + c |sz | + c2 |sz | 1 1 1 1 + c | - + c | + c2 | - 2 2 2 2 1 1 + 0 + 0 + c2 - 2 2 1 1 - c2 2 1 + c2 1 N 2 1 - c2 2
= N2
|
= N2
=
=
S8.1
(a)
f (1)f (2)1 2 Symmetric - both spin and spatial functions are symmetric 2
CHEM 5210 ADV. PCHEM. Homework
(b)
P12 [f (1)g(2)1 2 ] = g(1)f (2)1 2 Neither
(c)
f (1)f (2) [1 2 - 1 2 ] Antisymmetric - because spatial function is symmetric and spin function is antisymmetric
(d)
[f (1)g(2) + g(1)f (2)] 1 2 Symmetric - both spin and spatial functions are symmetric
(e)
[f (1)g(2) - g(1)f (2)] [1 2 + 12 ] Antisymmetric - because spatial function is antisymmetric and spin function is symmetric
S8.2
J1s2p = 1s(1)2p(2)| 1 |1s(1)2p(2) r12
=
[1s(1) 1s(1)] [2p(2) 2p(2)] dr1 dr2 r12 1 |2p(1)1s(2) r12
K1s2p = 1s(1)2p(2)|
=
[1s(1) 2p(1)] [2p(2) 1s(2)] dr1 dr2 r12
3
CHEM 5210 ADV. PCHEM. Homework
S8.3
(a)
^ ^ S1z + S2z 1 2 (1 2 - 1 2 )
1 = 2
^ ^ ^ ^ S1z + S2z 1 2 - S1z + S2z 1 2
1 ^ ^ ^ ^ = S1z 1 2 + S2z 1 2 - S1z 1 2 - S2z 1 2 2 1 1 1 1 1 = 2 - 1 2 - - 2 2 2 2 =0 1 1 2 2
1 2 -
(b)
1 1 spatial |spatial = (1s(1)2p(2) + 2p(1)1s(2)) | (1s(1)2p(2) + 2p(1)1s(2)) 2 2 = 1 [ 1s(1)|1s(1) 2p(2)|2p(2) + 1s(1)|2p(1) 2p(2)|1s(2) 2 + 2p(1)|1s(1) 1s(2)|2p(2) + 2p(1)|2p(1) 1s(2)|1s(2) ]
=
1 1 [1 1 + 0 0 + 0 0 + 1 1] = (2) = 1 2 2
1 1 spin |spin = (1 2 - 1 2 )| (1 2 - 1 2 ) 2 2 1 [ 1 |1 2 |2 - 1|1 2 |2 2 - 1 |1 2 |2 + 1|2 2 |2 ] 1 1 [1 1 - 0 0 - 0 0 + 1 1] = (2) = 1 2 2 4
CHEM 5210 ADV. PCHEM. Homework
(c)
spatial |H|spatial 1 (1s(1)2p(2) + 2p(1)1s(2)) |H| (1s(1)2p(2) + 2p(1)1s(2)) 2 1 2 1 + 2 1 + 2 1 + 2
=
1s(1)2p(2)|H|1s(1)2p(2) (= I1 ) 1s(1)2p(2)|H|2p(1)1s(2) (= I2 ) 2p(1)1s(2)|H|1s(1)2p(2) (= I3 ) 2p(1)1s(2)|H|2p(1)1s(2) (= I4 )
= I1 + I2 + I3 + I4
I1 =
1 1 1s(1)2p(2)|H1 + H2 + |1s(1)2p(2) 2 r12
=
1 1 1s(1)2p(2)|H1 |1s(1)2p(2) + 1s(1)2p(2)|H2 |1s(1)2p(2) 2 2 1 1 + 1s(1)2p(2)| |1s(1)2p(2) 2 r12
=
1 1 2p(2)|2p(2) 1s(1)|H1 |1s(1) + 1s(1)|1s(1) 2p(2)|H2 |2p(2) 2 2 1 1 |1s(1)2p(2) + 1s(1)2p(2)| 2 r12 1 ( 2
=
1s
+
2p
+ J1s2p )
I2 =
1 1 1s(1)2p(2)|H1 + H2 + |2p(1)1s(2) 2 r12
5
CHEM 5210 ADV. PCHEM. Homework
=
1 1 1s(1)2p(2)|H1 |2p(1)1s(2) + 1s(1)2p(2)|H2 |2p...
Find millions of documents on Course Hero - Study Guides, Lecture Notes, Reference Materials, Practice Exams and more.
Course Hero has millions of course specific materials providing students with the best way to expand
their education.
Below is a small sample set of documents:
Below is a small sample set of documents:
North Texas - CHEM - 5210
North Texas - CHEM - 5210
Chapter 10 Homonuclear Diatomic MoleculesChapter 10: Slide 1Outline Hydrogen Molecular Ion: Born-Oppenheimer Approximation Math Prelim.: Systems of Linear Equations Cramer's Rule LCAO Treatment of H2+ H2+ Energies H2+ Wavefunctions MO Trea
North Texas - CHEM - 5210
North Texas - CHEM - 5210
Chem 5210 Exam 3 Answer KeyQuestion 1See page 152 of Ratner and Schatz text book.Question 2The second wavefunction will give a higher energy. This is because 2 gets bigger for small r12 . It gives a higher probability for the two electrons to b
North Texas - CHEM - 5210
Supplementary Home Work Problems Chapter 11 S11.1 Qualitative Questions (see PowerPoint slides and class notes for answers) (a) Why are STOs simulated by fixed combinations of GTOs in most basis sets? (b) What is the purpose of adding polarization fu
North Texas - CHEM - 5210
North Texas - CHEM - 5210
How to do quantum chemistry on a computer in 10 easy steps.Chapter 12: Slide 1Step 1.Chapter 12: Slide 2Step 2.Chapter 12: Slide 3Step 3.Chapter 12: Slide 4Step 4.Chapter 12: Slide 5Step 5.Learn some UNIX commands. The basics yo
North Texas - CHEM - 5210
Supplementary Home Work Problems Chapter 12 Text: S12.1 Problem 12.9 - HW Solution at back of text. Write the Secular determinant for the following molecules in terms of (i) , and E, (ii) x = (-E)/ In molecules with heteroatoms, check PP slides for
North Texas - CHEM - 5210
North Texas - CHEM - 5210
5210 Review12 Chapters:1. 2. 3. 4. 5. Introduction and Background to Quantum Mechanics. Quantum theory. Particle-in-Box Models Rigid-Rotor Models and Angular Momentum Eigenstates Molecular Vibrations and Time-Independent Perturbation Theory 6. The
North Texas - CHEM - 5210
Chem 5210 Final Exam Answer KeyPart A Question 1(a)a 0 2 dx = 1 = A20ax2 (a - x)2dx= A20aa2 x4 - 2ax5 + x6 dx = A2 a2 a7 105a5 a6 a7 - 2a + 5 6 7= A2105 a7(b)ax =0x 2 dx = A20aa2 x5 - 2ax6 + x7 dx= A 2 a2
NYU - VT - 287
1Arrow EquilibriumSuggested solution to the problem we tried in class. Victor Tsyrennikov, December 5, 2003.1.1Model SetupThroughout this solution we index households by i and j. Household i chooses {ci (st ), at+1 (st+1 )} to maximize 1 t
GA Southern - CPTR - 405
Chapter 1PreliminariesISBN 0-321-33025-0Chapter 1 Topics Reasons for Studying Concepts of Programming Languages Programming Domains Language Evaluation Criteria Influences on Language Design Language Categories Language Design TradeOff
GA Southern - CPTR - 405
Chapter 2Evolution of the Major Programming LanguagesISBN 0-321-33025-0Chapter 2 Topics Zuse's Plankalkul Minimal Hardware Programming: Pseudocodes The IBM 704 and Fortran Functional Programming: LISP The First Step Toward Sophisticat
GA Southern - CPTR - 405
Chapter 3Describing Syntax and SemanticsISBN 0-321-33025-0Chapter 3 Topics Introduction The General Problem of Describing Syntax Formal Methods of Describing Syntax Attribute Grammars Describing the Meanings of Programs: Dynamic Seman
GA Southern - CPTR - 405
Chapter 4Lexical and Syntax AnalysisISBN 0-321-33025-0Chapter 4 Topics Introduction Lexical Analysis The Parsing Problem RecursiveDescent Parsing BottomUp ParsingCopyright 2006 Addison-Wesley. All rights reserved.1-2Introduction L
GA Southern - CPTR - 405
Chapter 6Data TypesISBN 0-321-33025-0Chapter 6 Topics Introduction Primitive Data Types Character String Types UserDefined Ordinal Types Array Types Associative Arrays Record Types Union Types Pointer and Reference Types1-2Copyright
GA Southern - CPTR - 405
CPTR 405 Review for Final Exam Exam Date: 5/1/07 Time: 10:00 am The final exam is comprehensive. Study the previous two exams, quizzes, lecture slides, previous reviews, lecture notes, and the textbook as you prepared for the exam. Most of the follow
GA Southern - CPTR - 405
Student Name: _ Grade Rubric: PresentationDimension Topic Definition Not yet The topic definition does not exist. Organization is entirely random. Organization Beginning The topic definition is unclear. Some organization is found, but placement of c
GA Southern - CPTR - 314
O traveled a long distance - from all corners of the world - to meet on this very specific day. October 2, 1900 - 28 years to theday that the London eccentric, Phileas Fogg accepted and then won a 20,000 bet that he could travel Around the World in
GA Southern - CPTR - 314
An Introduction to NP-completenessDr. Eduardo UrbinaExample of a three-stops bus routeExample of a Three-stops Bus RouteRoute 1: school,s1,s2,s3,school = 10 + 8 + 6 + 2 = 26 2: school,s1,s3,s2,school = 10 + 5 + 6 + 12 = 35 3: school,s2,s1,s3,sc
GA Southern - CPTR - 314
CPTR 314Introduction to Artificial Intelligence Instructor: Dr. Eduardo UrbinaArtificial Intelligence DefinitionAI may be defined as the branch of computer science that is concerned with the automation of intelligent behavior Artificial Intel
GA Southern - CPTR - 314
Knowledge RepresentationCPTR 314 The need of a Good Representation The representation that is used to represent a problem is very important The representation used can make the difference between an efficient algorithm and an algorithm
GA Southern - CPTR - 314
The List ClassCPTR 314 Constructors Declaration of Lists list <string> employees; list <string> new_words (old_words); list <string>: iterator itr; list <string>: const_iterator itr; Declarations of Iterators Insert Methods vo
GA Southern - CPTR - 314
MICROSOFT VISUAL C+ .NET TUTORIALINTRODUCTIONMicrosoft Visual C+ .NET allows you to create many different types of applications.This guide addresses creating and using Console Applications. A console application is a program that runs inside a DOS
GA Southern - CPTR - 314
CPTR 314 Homework There will be a quiz on that day as well. Page 223 # 6.3, 6.4, 6.5a,b, 6.11,6.14,6.14 1. Prove that the following is correct a. 3n2 + 4n = O(n2) b. 2n22n + n log n = (n22n) 2. Show that the following is incorrect a. 3n3 + 4n + 3= O(
GA Southern - CPTR - 314
GA Southern - CPTR - 314
CPTR 314 Program 6 Due Date: 4/6/05 Write a dynamic programming solution to the following problem: Imagine a competition in which two teams A and B play not more than 2n 1 games, the winner being the first team to achieve n victories. We assume that
GA Southern - CPTR - 314
CPTR 314 Program #3 Due Date 2/24/05 Write a program that reads a postfix expression and generates an infix expression. The expression will allow the operations +,-, *,/ and ^. The numbers can only be integers. If the postfix expression is not well f
GA Southern - CPTR - 314
CPTR 314 Program #4 Due Date 10/19/05 Write a program that reads a postfix expression and generates an infix expression. The expression will allow the operations +,-, *,/ and ^. The order of operations is the same as in regular arithmetic. The number
GA Southern - CPTR - 314
CPTR 314 PROGRAM #4 DUE DATE: 3/16/05 1. Using the STL <list> write an editor class that implements the line-based editor described in exercise 17.25(Page 603) in the textbook. The editor class should have methods for at least each one of the command
GA Southern - CPTR - 314
CPTR 314 Program 5 Due Date: 3/25/05 Modify the the BinarySearchTree.h and BinarySearchTree.cpp files described in chapter 19 of the textbook by adding the following public methods: 1. Overload the operators = and != to indicate if the two binary tre
GA Southern - CPTR - 314
CPTR 314 PROGRAM #6 DUE DATE: 11/2/05 1. Using the STL <list> write an editor class that implements the line-based editor described in exercise 17.25(Page 603) in the textbook. The editor class should have methods for each one of the command on page
GA Southern - CPTR - 314
CPTR 314 Program 6 Due Date: 4/6/05 Write a dynamic programming solution to the following problem: Imagine a competition in which two teams A and B play not more than 2n 1 games, the winner being the first team to achieve n victories. We assume that
GA Southern - CPTR - 314
CPTR 314 Program 7 Extra credit Due Date: 4/17/05 Total 50 pts Add to the specifications of Program 7 the boolean method isStronglyConnected() that checks whether a graph is strongly connected. A directed graph is strongly connected if there is a pat
GA Southern - CPTR - 314
CPTR 314 Program 7 Due Date: 11/11/05 Modify the the BinarySearchTree.h and BinarySearchTree.cpp files described in chapter 19 of the textbook by adding the following public methods: 1. Overload the operators = and != to indicate if the two binary tr
GA Southern - CPTR - 314
CPTR 314 Program 8 Due Date: 4/22/05 Write a program in C+ that plays the modified game of Nim. In this game a number of tokens are placed on a table between the two opponents. At each turn, the player must divide a pile of tokens into two nonempty p
GA Southern - CPTR - 314
CPTR 314 PROGRAM 9 Due Date: 12/8/05 Total Points 150. Write a program to play MAXIT. The board is represented as an N X N grid of numbers randomly placed at the start of the game. The program asks the users for the value of N and then places in the
GA Southern - CPTR - 314
CPTR 314 Data Structures, Algorithms and Knowledge SystemsCourse Outline Fall 2005 Instructor: Dr. Eduardo Urbina Office: HSC 124 Office Hours: MTW: 2 5 pm Office Phone: 423-236-2872 Email: urbina@southern.edu URL: http:/computing.southern.edu/~urb
GA Southern - CPTR - 314
CPTR 314 Programming Assignment 1 Due Date: 1/14/05, 2005 Implement and test in C+ a List class using linked lists. This class will have the following methods: List (): Constructor to initialize the pointers. ~List(): Destructor to return to the heap
GA Southern - CPTR - 314
CPTR 314 Data Structures, Algorithms and Knowledge SystemsCourse Outline Spring 2005 Instructor: Dr. Eduardo Urbina Office: HSC 124 Office Phone: 236-2872 Email: urbina@southern.edu URL: http:/www.cs.southern.edu/~urbinaPrerequisites: CPTR 215; MA
GA Southern - CPTR - 314
CPTR 314 Review: Test I September 23, 2005 1. Chapter #1 1.1. Arrays, Strings & Vectors 1.1.1. Basic declarations and operations 1.2. Reference Variables 1.3. Passing by value, reference, and constant references 1.3.1. Trace simple segments 1.4. Poin
GA Southern - CPTR - 314
CPTR 314 Review: Test I February 4, 2004 1. Chapter #1 1.1. Arrays, Strings & Vectors 1.1.1. Basic declarations and operations 1.2. Reference Variables 1.3. Passing by value, reference, and constant references 1.3.1. Trace simple segments 1.4. Pointe
GA Southern - CPTR - 314
CPTR 314 EXAM II REVIEW DATE: 10/19/05 1. STL Containers and Iterators 1.1. Definitions 1.2. STL declaration and use 2. STL Algorithms 2.1. find_if 2.2. lower_bound 2.3. sort 3. STL data structures 3.1. Declare and program 3.1.1. Stacks 3.1.2. Queues
GA Southern - CPTR - 314
CPTR 314 EXAM II REVIEW DATE: 2/23/05 1. STL Containers and Iterators 1.1. Definitions 1.2. STL declaration and use 2. STL Algorithms 2.1. find_if 2.2. lower_bound 2.3. sort 3. STL data structures 3.1. Declare and program 3.1.1. Stacks 3.1.2. Queues
GA Southern - CPTR - 314
CPTR 314 Exam III Review Exam Date: 11/16/05 1. Chapter 18 a. General Trees i. Basic Definitions ii. Representation b. Binary Trees i. Representation ii. Traversals 2. Chapter 19 a. Binary Search Trees i. Operations ii. Implementation b. AVL tree i.
GA Southern - CPTR - 314
CPTR 314 Exam III Review Date: 4/04/05 1. Chapter 8 a. Dynamic Programming Definition b. Dynamic Programming Implementation 2. Chapter 18 a. General Trees i. Basic Definitions ii. Representation b. Binary Trees i. Representation ii. Traversals 3. Cha
GA Southern - CPTR - 314
CPTR 314 FINAL EXAM REVIEW EXAM DATE: 12/12/05 TIME: 12:00 noon The Final exam will cover the material outlined below. Remember that the final exam could replace the grade of the lower of the previous two exams. 1. Algorithm Efficiency 1.1. Calculate
GA Southern - CPTR - 314
CPTR 314 FINAL EXAM REVIEW EXAM DATE: 4/26/05 TIME: 10:00 am The Final exam will cover the material outlined below. Remember that the final exam could replace the grade of the lower of the previous two exams. 1. Algorithm Efficiency 1.1. Calculate th
GA Southern - CPTR - 314
Design PatternsChapter 5Design PatternAdesign pattern describes a problem that occurs over and over in software engineering and then describes the solution in a sufficient generic manner The idea is a design pattern is to document a problem a
CSU Mont. Bay - CS - 6580
the DNS systemOlaf M. Kolkman Okolkman@ripe.netslideset 1February 2003Purpose of namingsAddresses are used to locate objects Names are easier to remember than numbers You would like to get to the address or other objects using a name DNS pr
CSU Mont. Bay - CS - 6580
Distributed Objects06/15/091Message Passing vs. Distributed Objects06/15/092Message Passing versus Distributed ObjectsThe message-passing paradigm is a natural model for distributed computing, in the sense that it mimics interhuman c
CSU Mont. Bay - CS - 6580
Luca Simone Software Engineering 2 a.a. 2001/200206/15/09 1Enterprise Java BeansIntroduction Application Server Java 2 Enterprise Edition EJB PropertiesEJB Overview Deployment Phase Type of beansWhat is an Enterprise Bean ? Client acce
CSU Mont. Bay - CS - 6580
Professional Open SourceEJB 3.0Ease of use JBoss Group, 2003.June 15, 20091JBoss Inc.Professional Open SourceOpen Source Projects JBoss Application Server (#1 Market Share) Hibernate JGroups JBoss jBPM JBoss AOP JBoss Porta
CSU Mont. Bay - CS - 6580
The 1st Java professional open sourceConvention Israel 2006Copyright AlphaCSP, The 1st Java open source convention Israel 2006The Next Generation of EJB DevelopmentFrederic Simon AlphaCSPCopyright AlphaCSP, The 1st Java open source conventi
CSU Mont. Bay - CS - 6580
Objectives of This Chapter Overview Session Beans Entity Beans Message Driven beans EJB Web service The Deployment Model of EJB Examples and Lab PracticeOverview Overview of the EJB Architecture and J2EE platform The new specification of J
CSU Mont. Bay - CS - 6580
Chapter 7 SOAPObjectives Describe what SOAP is used for and the concept behind SOAP Identify what the SOAP specification is composed of and where it can be found Describe the SOAP Message Exchange Patterns Describe the structure of the SOAP mes
CSU Mont. Bay - CS - 6580
More of this Feature Part 1: Why Do We Need EJB? Part 2: What are EJBs? Part 3: The Many Forms of EJBs Part 4: What Constitutes an EJB? Part 5: Create the EJB Example Application Join the Discussion Discuss this ArticleIntroduction
CSU Mont. Bay - CS - 6580
Distributed Coordination-Based Systems1. Coordination ModelsTemporal coupling: All up and running Referential coupling: Explicit referencing (know the name or ID) Temporally coupled/Referentially coupled: Direct coordination) Temporally coupled/Ref
CSU Mont. Bay - CS - 6580
Exploring LDAPByValmiki Mukherjee Seethal Nagalla Hemakumar RangineniSeminar Series on Computer Network Protocols CSCI 5780 Spring 2005Session -1Introduction to LDAPBy Seethal NagallaWhat is LDAP RFC, Origin and Progress LDAP Standard LDAP
CSU Mont. Bay - CS - 6580
DISTRIBUTED SYSTEMS Principles and ParadigmsSecond Edition ANDREW S. TANENBAUM MAARTEN VAN STEENChapter 11 DISTRIBUTED FILE SYSTEMSTanenbaum & Van Steen, Distributed Systems: Principles and Paradigms, 2e, (c) 2007 Prentice-Hall, Inc. All rights