Chimica | MOLECULAR QUANTUM MECHANICS

cod. 0522300037

MOLECULAR QUANTUM MECHANICS

	0522300037
	DEPARTMENT OF CHEMISTRY AND BIOLOGY "ADOLFO ZAMBELLI"
	EQF7
	CHEMISTRY
	2018/2019

CURRICULUM BIOMOLECULAR CHEMISTRY

	OBBLIGATORIO
	YEAR OF COURSE 1
	YEAR OF DIDACTIC SYSTEM 2016
	PRIMO SEMESTRE

TEACHING UNITS

SSD	CFU	HOURS	ACTIVITY	TYPE OF ACTIVITY
CHIM/02	7	56	LESSONS	COMPULSORY SUBJECTS, CHARACTERISTIC OF THE CLASS
CHIM/02	2	24	EXERCISES	COMPULSORY SUBJECTS, CHARACTERISTIC OF THE CLASS
CHIM/02	3	36	LAB	COMPULSORY SUBJECTS, CHARACTERISTIC OF THE CLASS

PROFESSORS

	RICCARDO ZANASI T Curriculum
	GUGLIELMO MONACO Curriculum

	Objectives
	KNOWLEDGE AND UNDERSTANDING. THE COURSE AIMS AT PROVIDING THE PHYSICAL AND CHEMICAL PRINCIPLES GOVERNING THE PROPERTIES AND THE REACTIVITY OF ORGANIC MOLECULES AND TO DEVELOP AWARENESS OF THE FUNDAMENTALS OF COMPUTATIONAL CHEMISTRY. APPLYING KNOWLEDGE AND UNDERSTANDING. THE NUMERICAL EXERCISES WILL ALLOW TO BECOME FAMILIAR WITH PROGRAMS ALREADY AVAILABLE AND TO ADDRESS INDEPENDENTLY THE COMPUTATIONAL STUDY OF MOLECULAR STRUCTURE AND CHEMICAL REACTIONS OF MEDIUM COMPLEXITY. MAKING JUDGMENTS. THE STUDENT WILL BE ABLE TO CRITICALLY DISCUSS THE VALIDITY OF THE RESULTS OBTAINED IN DISCUSSIONS PROMOTED BY THE TEACHER IN THE LABORATORY GROUP. COMMUNICATION SKILLS. THE COURSE WILL ENABLE STUDENTS TO ACQUIRE THE APPROPRIATE TERMINOLOGY TO DESCRIBE THE COMPUTATIONAL ANALYSIS OF THE MOLECULAR STRUCTURE AND REACTION INTERMEDIATES, ALSO BY READING ARTICLES PUBLISHED IN INTERNATIONAL JOURNALS.

KNOWLEDGE AND UNDERSTANDING. THE COURSE AIMS AT PROVIDING THE PHYSICAL AND CHEMICAL PRINCIPLES GOVERNING THE PROPERTIES AND THE REACTIVITY OF ORGANIC MOLECULES AND TO DEVELOP AWARENESS OF THE FUNDAMENTALS OF COMPUTATIONAL CHEMISTRY.
APPLYING KNOWLEDGE AND UNDERSTANDING. THE NUMERICAL EXERCISES WILL ALLOW TO BECOME FAMILIAR WITH PROGRAMS ALREADY AVAILABLE AND TO ADDRESS INDEPENDENTLY THE COMPUTATIONAL STUDY OF MOLECULAR STRUCTURE AND CHEMICAL REACTIONS OF MEDIUM COMPLEXITY.
MAKING JUDGMENTS. THE STUDENT WILL BE ABLE TO CRITICALLY DISCUSS THE VALIDITY OF THE RESULTS OBTAINED IN DISCUSSIONS PROMOTED BY THE TEACHER IN THE LABORATORY GROUP.
COMMUNICATION SKILLS. THE COURSE WILL ENABLE STUDENTS TO ACQUIRE THE APPROPRIATE TERMINOLOGY TO DESCRIBE THE COMPUTATIONAL ANALYSIS OF THE MOLECULAR STRUCTURE AND REACTION INTERMEDIATES, ALSO BY READING ARTICLES PUBLISHED IN INTERNATIONAL JOURNALS.

	Prerequisites
	BASIC KNOWLEDGE OF CLASSICAL MECHANICS, CALCULUS AND LINEAR ALGEBRA.

	Contents
	GROUP THEORY: SYMMETRY ELEMENTS, CLASSIFICATION OF MOLECULES; GROUP DEFINITION, MULTIPLICATION TABLE, MATRIX REPRESENTATION; CHARACTERS AND CLASSES; IRREDUCIBLE REPRESENTATIONS; THE ORTHOGONALITY RELATIONS, REDUCTION OF REPRESENTATIONS; SYMMETRY ADAPTED BASIS; SYMMETRY VANISHING/NON-VANISHING INTEGRALS; DEGENERATION. MOLECULAR STRUCTURE: BORN-OPPENHEIMER APPROXIMATION; MOLECULAR ORBITAL THEORY, DIATOMIC MOLECULES; POLYATOMIC MOLECULES. ELECTRONIC STRUCTURE CALCULATION: HARTREE-FOCK THEORY, ROOTHAAN EQUATIONS; RESTRICTED AND NON-RESTRICTED CALCULATIONS; BASIS SETS AND CALCULATION ACCURACY. ELECTRON CORRELATION, CONFIGURATION STATE FUNCTIONS; CONFIGURATION INTERACTION CALCULATIONS: MØLLER-PLESSED PERTURBATION THEORY. DENSITY FUNCTIONAL THEORY, GRADIENT METHODS, HYBRID FUNCTIONALS. MOLECULAR GEOMETRY OPTIMIZATION, HELLMANN-FEYNMAN THEOREM. VIBRATIONAL HARMONIC FREQUENCY CALCULATION, PREDICTION OF THERMO-CHEMICAL PROPERTIES. MOLECULAR ELECTRONIC TRANSITIONS, VIBRONIC TRANSITIONS, FRANCK-CONDON PRINCIPLE. CHROMOPHORES. MOLECULAR ELECTRIC PROPERTIES: ELECTRIC RESPONSE, STATIC POLARIZABILITY, OSCILLATOR STRNGTHS, POLARIZABILITY AND MOLECULAR SPECTROSCOPY; POLARIZABILITY AND DISPERSION FORCES; MACROSCOPIC ELECTRIC PROPERTIES, ELECTRIC SUSCEPTIBILITY, DIELECTRIC CONSTANT, REFRACTION INDEX. OPTICAL ACTIVITY, CIRCULAR DICHROISM, ROTATIONAL STRENGTHS. MOLECULAR MAGNETIC PROPERTIES: MAGNETIZABILITY E CURRENT DENSITY. NUCLEAR MAGNETIC RESONANCE PARAMETERS: SHIELDING CONSTANTS, G TENSOR, NUCLEAR MAGNETIC SPIN-SPIN COUPLING. INTERMOLECULAR INTERACTIONS, MOLECULAR MECHANICS AND CONFORMATIONAL ANALYSIS. MOLECULAR DYNAMICS: COLLISION THEORY AND TRANSITION STATE THEORY. COMPLEX KINETIC SYSTEMS. COMPUTATIONAL METHODS FOR STUDYING REACTION MECHANISMS AND SUPRAMOLECULAR AGGREGATES. WOODWARD AND HOFFMAN RULES. LABORATORY: 1) APPLICATIONS OF THE MOST DIFFUSED COMPUTATIONAL METHODS TO ORGANIC CHEMISTRY PROBLEMS. 2) VCD SPECTRA AND THEIR ASSIGNMENT 3) THEORETICAL DETERMINATION OF A REACTION MECHANISMS.

Contents

GROUP THEORY: SYMMETRY ELEMENTS, CLASSIFICATION OF MOLECULES; GROUP DEFINITION, MULTIPLICATION TABLE, MATRIX REPRESENTATION; CHARACTERS AND CLASSES; IRREDUCIBLE REPRESENTATIONS; THE ORTHOGONALITY RELATIONS, REDUCTION OF REPRESENTATIONS; SYMMETRY ADAPTED BASIS; SYMMETRY VANISHING/NON-VANISHING INTEGRALS; DEGENERATION.
MOLECULAR STRUCTURE: BORN-OPPENHEIMER APPROXIMATION; MOLECULAR ORBITAL THEORY, DIATOMIC MOLECULES; POLYATOMIC MOLECULES. ELECTRONIC STRUCTURE CALCULATION: HARTREE-FOCK THEORY, ROOTHAAN EQUATIONS; RESTRICTED AND NON-RESTRICTED CALCULATIONS; BASIS SETS AND CALCULATION ACCURACY. ELECTRON CORRELATION, CONFIGURATION STATE FUNCTIONS; CONFIGURATION INTERACTION CALCULATIONS: MØLLER-PLESSED PERTURBATION THEORY. DENSITY FUNCTIONAL THEORY, GRADIENT METHODS, HYBRID FUNCTIONALS. MOLECULAR GEOMETRY OPTIMIZATION, HELLMANN-FEYNMAN THEOREM. VIBRATIONAL HARMONIC FREQUENCY CALCULATION, PREDICTION OF THERMO-CHEMICAL PROPERTIES. MOLECULAR ELECTRONIC TRANSITIONS, VIBRONIC TRANSITIONS, FRANCK-CONDON PRINCIPLE. CHROMOPHORES.
MOLECULAR ELECTRIC PROPERTIES: ELECTRIC RESPONSE, STATIC POLARIZABILITY, OSCILLATOR STRNGTHS, POLARIZABILITY AND MOLECULAR SPECTROSCOPY; POLARIZABILITY AND DISPERSION FORCES; MACROSCOPIC ELECTRIC PROPERTIES, ELECTRIC SUSCEPTIBILITY, DIELECTRIC CONSTANT, REFRACTION INDEX. OPTICAL ACTIVITY, CIRCULAR DICHROISM, ROTATIONAL STRENGTHS.
MOLECULAR MAGNETIC PROPERTIES: MAGNETIZABILITY E CURRENT DENSITY. NUCLEAR MAGNETIC RESONANCE PARAMETERS: SHIELDING CONSTANTS, G TENSOR, NUCLEAR MAGNETIC SPIN-SPIN COUPLING.
INTERMOLECULAR INTERACTIONS, MOLECULAR MECHANICS AND CONFORMATIONAL ANALYSIS. MOLECULAR DYNAMICS: COLLISION THEORY AND TRANSITION STATE THEORY. COMPLEX KINETIC SYSTEMS. COMPUTATIONAL METHODS FOR STUDYING REACTION MECHANISMS AND SUPRAMOLECULAR AGGREGATES. WOODWARD AND HOFFMAN RULES.
LABORATORY:
1) APPLICATIONS OF THE MOST DIFFUSED COMPUTATIONAL METHODS TO ORGANIC CHEMISTRY PROBLEMS.
2) VCD SPECTRA AND THEIR ASSIGNMENT
3) THEORETICAL DETERMINATION OF A REACTION MECHANISMS.

	Teaching Methods
	CLASSROOM LECTURES FOR A TOTAL OF 9 CFU; PRACTICAL QUANTUM MECHANICAL APPLICATIONS AND LABORATORY EXPERIENCES FOR A TOTAL OF 3 CFU.

	Verification of learning
	ACHIEVEMENT OF THE TEACHING GOALS IS ASSESSED BY PASSING A FINAL EXAMINATION SCORED FROM A MINIMUM THRESHOLD OF 18 UP TO A MAXIMUM VALUE OF 30. THE EXAM CONSISTS OF A WRITTEN TEST FOLLOWED BY AN ORAL DISCUSSION. STUDENTS ARE ALLOWED TO SUSTAIN THE EXAMINATION ONLY AFTER DELIVERING WRITTEN REPORTS CONCERNING THE LABORATORY WORKS. THE WRITTEN TEST IS FINALIZED TO VERIFY THE UNDERSTANDING AND THE ABILITY TO EMPLOY THE QUANTUM CHEMISTRY METHODS THAT MAKES PART OF THE COURSEWORK. A MINIMUM THRESHOLD OF 18/30 FOR THE WRITTEN TEST MUST BE REACHED IN ORDER TO BE ALLOWED TO ATTEND THE ORAL DISCUSSION. THE ORAL EXAM CONSISTS OF QUESTIONS ABOUT THE THEORETICAL AND PRACTICAL CONTENTS OF THE COURSE, INCLUDING THE WORK DONE IN LABORATORY. IT IS FINALIZED TO ASSESS THE LEVEL OF KNOWLEDGE AND ABILITY OF UNDERSTANDING OF THE STUDENT. IN THIS OCCASION, THE CAPABILITY OF EXPOSITION AND AUTONOMOUS ORGANIZATION OF THE DISCUSSION USING A CORRECT TERMINOLOGY, WILL BE EVALUATED.

Verification of learning

ACHIEVEMENT OF THE TEACHING GOALS IS ASSESSED BY PASSING A FINAL EXAMINATION SCORED FROM A MINIMUM THRESHOLD OF 18 UP TO A MAXIMUM VALUE OF 30. THE EXAM CONSISTS OF A WRITTEN TEST FOLLOWED BY AN ORAL DISCUSSION. STUDENTS ARE ALLOWED TO SUSTAIN THE EXAMINATION ONLY AFTER DELIVERING WRITTEN REPORTS CONCERNING THE LABORATORY WORKS.
THE WRITTEN TEST IS FINALIZED TO VERIFY THE UNDERSTANDING AND THE ABILITY TO EMPLOY THE QUANTUM CHEMISTRY METHODS THAT MAKES PART OF THE COURSEWORK. A MINIMUM THRESHOLD OF 18/30 FOR THE WRITTEN TEST MUST BE REACHED IN ORDER TO BE ALLOWED TO ATTEND THE ORAL DISCUSSION.
THE ORAL EXAM CONSISTS OF QUESTIONS ABOUT THE THEORETICAL AND PRACTICAL CONTENTS OF THE COURSE, INCLUDING THE WORK DONE IN LABORATORY. IT IS FINALIZED TO ASSESS THE LEVEL OF KNOWLEDGE AND ABILITY OF UNDERSTANDING OF THE STUDENT. IN THIS OCCASION, THE CAPABILITY OF EXPOSITION AND AUTONOMOUS ORGANIZATION OF THE DISCUSSION USING A CORRECT TERMINOLOGY, WILL BE EVALUATED.

	Texts
	1) P.W. ATKINS, R. S. FRIEDMAN, MOLECULAR QUANTUM MECHANICS 2) MCWEENY, SYMMETRY 3) SZABO OSTLUND, MODERN QUANTUM CHEMISTRY 4) I.N. LEVINE, QUANTUM CHEMISTRY 5) BARROW, INTRODUCTION TO MOLECULAR SPECTROSCOPY