Amedeo CAPOBIANCO | MOLECULAR QUANTUM MECHANICS

cod. 0522300037

MOLECULAR QUANTUM MECHANICS

	0522300037
	DEPARTMENT OF CHEMISTRY AND BIOLOGY "ADOLFO ZAMBELLI"
	EQF7
	CHEMISTRY
	2024/2025

CURRICULUM BIOMOLECULAR CHEMISTRY

	OBBLIGATORIO
	YEAR OF COURSE 1
	YEAR OF DIDACTIC SYSTEM 2016
	AUTUMN SEMESTER

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

	GUGLIELMO MONACO T Curriculum
	AMEDEO CAPOBIANCO Curriculum

	Objectives
	THE GENERAL OBJECTIVE IS THE ACQUISITION OF BASIC KNOWLEDGE OF THE QUANTUM MECHANICAL PRINCIPLES THAT DETERMINE THE STABILITY AND PROPERTIES OF MOLECULES, AS WELL AS THE ABILITY TO CARRY OUT CALCULATIONS USING DEDICATED SOFTWARE. KNOWLEDGE AND UNDERSTANDING THE STUDENT WILL KNOW AND HAVE DEVELOPED UNDERSTANDING REGARDING: -ELEMENTS OF GROUP THEORY APPLIED TO CHEMISTRY -MAIN APPROXIMATION METHODS IN QUANTUM MECHANICS -NORMAL MODE THEORY -THEORY OF THE SELF-CONSISTENT METHOD APPLIED TO ELECTRONIC COMPUTING -ELEMENTS OF DFT THERY -THE EXCITON MODEL IN SPECTROSCOPIC APPLICATIONS -MAIN APPROACHES TO THE STUDY OF INTERMOLECULAR INTERACTIONS ABILITY TO APPLY KNOWLEDGE AND UNDERSTANDING THE STUDENT WILL BE ABLE TO: - WRITE AND INTERPRET THE TERMS OF A MOLECULAR HAMILTONIAN -IDENTIFY NULL INTEGRALS BY SYMMETRY USING CHARACTER TABLES - CARRY OUT QUANTUM MECHANICAL CALCULATIONS OF ENERGY AND MOLECULAR PROPERTIES USING DEDICATED SOFTWARE -MANAGE ELECTRONIC CALCULATION EXERCISES INDEPENDENTLY, USING HUECKEL'S HAMILTONIAN MODEL INDEPENDENCE OF JUDGMENT THE STUDENT WILL BE ABLE TO: - ASSESS THE CORRECTNESS AND ADEQUACY OF A COMPUTATIONAL RESULT -DEVELOP CRITICAL SKILLS IN CHOOSING THE MOST SUITABLE COMPUTATIONAL STRATEGY COMMUNICATION SKILLS THE STUDENT WILL BE ABLE TO: - BE ABLE TO DESCRIBE AND REPRESENT THE COMPUTATIONAL RESULTS OBTAINED, USING FILE FORMATS CURRENTLY USED IN COMPUTATIONAL CHEMISTRY, TEXTS, GRAPHICS AND MOLECULAR REPRESENTATIONS - COMMUNICATE THE KNOWLEDGE ACQUIRED IN WRITTEN AND ORAL FORM WITH CORRECT TECHNICAL-SCIENTIFIC LANGUAGE. LEARNING ABILITY THE STUDENT WILL BE ABLE TO: - UPDATE HIS KNOWLEDGE IN QUANTUM CHEMISTRY - UNDERSTAND AND INTERPRET BIBLIOGRAPHICAL TEXTS ON QUANTUM CHEMISTRY

THE GENERAL OBJECTIVE IS THE ACQUISITION OF BASIC KNOWLEDGE OF THE QUANTUM MECHANICAL PRINCIPLES THAT DETERMINE THE STABILITY AND PROPERTIES OF MOLECULES, AS WELL AS THE ABILITY TO CARRY OUT CALCULATIONS USING DEDICATED SOFTWARE.
KNOWLEDGE AND UNDERSTANDING
THE STUDENT WILL KNOW AND HAVE DEVELOPED UNDERSTANDING REGARDING:
-ELEMENTS OF GROUP THEORY APPLIED TO CHEMISTRY
-MAIN APPROXIMATION METHODS IN QUANTUM MECHANICS
-NORMAL MODE THEORY
-THEORY OF THE SELF-CONSISTENT METHOD APPLIED TO ELECTRONIC COMPUTING
-ELEMENTS OF DFT THERY
-THE EXCITON MODEL IN SPECTROSCOPIC APPLICATIONS
-MAIN APPROACHES TO THE STUDY OF INTERMOLECULAR INTERACTIONS
ABILITY TO APPLY KNOWLEDGE AND UNDERSTANDING THE STUDENT WILL BE ABLE TO:
- WRITE AND INTERPRET THE TERMS OF A MOLECULAR HAMILTONIAN
-IDENTIFY NULL INTEGRALS BY SYMMETRY USING CHARACTER TABLES
- CARRY OUT QUANTUM MECHANICAL CALCULATIONS OF ENERGY AND MOLECULAR PROPERTIES USING DEDICATED SOFTWARE
-MANAGE ELECTRONIC CALCULATION EXERCISES INDEPENDENTLY, USING HUECKEL'S HAMILTONIAN MODEL
INDEPENDENCE OF JUDGMENT
THE STUDENT WILL BE ABLE TO:
- ASSESS THE CORRECTNESS AND ADEQUACY OF A COMPUTATIONAL RESULT
-DEVELOP CRITICAL SKILLS IN CHOOSING THE MOST SUITABLE COMPUTATIONAL STRATEGY
COMMUNICATION SKILLS THE STUDENT WILL BE ABLE TO:
- BE ABLE TO DESCRIBE AND REPRESENT THE COMPUTATIONAL RESULTS OBTAINED, USING FILE FORMATS CURRENTLY USED IN COMPUTATIONAL CHEMISTRY, TEXTS, GRAPHICS AND MOLECULAR REPRESENTATIONS
- COMMUNICATE THE KNOWLEDGE ACQUIRED IN WRITTEN AND ORAL FORM WITH CORRECT TECHNICAL-SCIENTIFIC LANGUAGE.
LEARNING ABILITY
THE STUDENT WILL BE ABLE TO:
- UPDATE HIS KNOWLEDGE IN QUANTUM CHEMISTRY
- UNDERSTAND AND INTERPRET BIBLIOGRAPHICAL TEXTS ON QUANTUM CHEMISTRY

	Prerequisites
	BASIC KNOWLEDGE OF CLASSICAL MECHANICS, STATISTICAL THERMODYNAMICS, CALCULUS AND LINEAR ALGEBRA. REFERENCE QUANTUM HAMILTONIANS WITH EXACT SOLUTIONS.

	Contents
	INTRODUCTION TO MOLECULAR STRUCTURE (12 HOURS) BORN-OPPENHEIMER APPROXIMATION. FORCE FIELDS. POTENTIAL FOR STRETCHING, BENDING, OUT OF PLANE BENDING, TORSION. MORSE POTENTIAL. NORMAL CODES. INTERNAL AND CARTESIAN COORDINATES. STEEPEST-DESCENT AND NEAR-NEWTON ENERGY OPTIMIZATION METHODS. QUANTUM CHEMICAL TOPOLOGY: QTAIM. FROM PERTURBATION THEORY TO INTERMOLECULAR INTERACTIONS (24 HOURS) THEORY OF TIME-INDEPENDENT AND TIME-DEPENDENT PERTURBATIONS. RELATIONSHIP BETWEEN INTEGRATED ABSORBANCE AND DIPOLE STRENGTH. MULTIPOLAR EXPANSION; DIPOLE AND QUADRUPLE. TENSORIAL NOTATION AND EINSTEIN CONVENTION. PERTURBATION THEORY APPLIED TO TWO WEAKLY INTERACTING MOLECULES. DIPOLE-DIPOLE INTERACTION. FORCES OF DISPERSION, LONDON EQUATION. MULTIPOLE INTERACTION HAMILTONIAN. MOLECULAR SYMMETRY (24 HOURS) GROUP DEFINITION. MULTIPLICATION TABLE. SYMMETRY OPERATORS. PUNCTUAL SYMMETRY GROUPS. GENERATORS. DETERMINATION OF THE SYMMETRY GROUP OF A MOLECULE. CLASSES. REPRESENTATIONS AND TRANSFORMATIONS OF SIMILITUDE. CHARACTER TABLES AND THEIR USE. IRREDUCIBLE REPRESENTATIONS. REDUCTION PROCESS. APPLICATIONS OF GROUP THEORY TO THE CLASSIFICATION OF NORMAL MODES. SELECTION RULES OF MATRIX ELEMENTS. SCF METHOD AND INTRODUCTION TO RELATED METHODS (24 HOURS) VARIATIONAL METHOD. HÜCKEL METHOD. BONDING ORDER, ATOMIC CHARGES; RELATIONSHIP BETWEEN BIND ORDER AND BIND LENGTHS. THE HARTREE-FOCK METHOD. COULOMB AND EXCHANGE OPERATORS. SLATER, GAUSSIAN, GIAO ORBITALS. THE HARTREE-FOCK-ROOTHAN METHOD. THE SCF PROCEDURE. CONDON-SLATER RULES. LOCALIZED MOLECULAR ORBITALS. LIMITATIONS OF THE HARTREE-FOCK MODEL. STATIC AND DYNAMIC CORRELATION ENERGY. OVERVIEW OF RELATED CALCULATION METHODS. DENSITY FUNCTIONAL THEORY. HOHENBERG-KOHN THEOREMS AND KOHN-SHAM EQUATIONS. NOTES ON MAGNETIC AND CHIROOPTICAL PROPERTIES. (20 HOURS) THE PROBLEM OF THE ORIGIN OF GAUGE. CURRENT DENSITY INDUCED BY ELECTROMAGNETIC FIELDS. ISOTROPIC AVERAGE OF RESPONSE TENSORS. ROTATOR FORCE. THE COUPLET IN CHIROOPTICAL SPECTROSCOPY: THE EXCITON MODEL. REACTIVITY ELEMENTS (12 HOURS) COLLISION THEORY AND KINETIC CONSTANT OF A BIMOLECULAR REACTION. RS, LOC AND ADLOC MODELS. POTENTIAL ENERGY SURFACE FOR THE H2+H REACTION. TRANSITION STATE THEORY IN MICROCANONIC AND CANONICAL APPROACH. MARCUS' MODEL, HAMMOND'S POSTULATE, BELL-EVANS-POLANYI'S PRINCIPLE. FOR EACH TOPIC IT WILL BE REQUIRED TO PUT THEORETICAL KNOWLEDGE INTO PRACTICE THROUGH THE BASIC USE OF CALCULATION AND VISUALIZATION SOFTWARE (AVOGADRO, JMOL, GAUSSVIEW, GAUSSIAN), TO RATIONALIZE MOLECULAR STRUCTURE AND REACTIVITY, AND DICHROISM AND INFRARED ABSORPTION SPECTRA.

Contents

INTRODUCTION TO MOLECULAR STRUCTURE (12 HOURS)
BORN-OPPENHEIMER APPROXIMATION.
FORCE FIELDS. POTENTIAL FOR STRETCHING, BENDING, OUT OF PLANE BENDING, TORSION. MORSE POTENTIAL.
NORMAL CODES. INTERNAL AND CARTESIAN COORDINATES.
STEEPEST-DESCENT AND NEAR-NEWTON ENERGY OPTIMIZATION METHODS.
QUANTUM CHEMICAL TOPOLOGY: QTAIM.

FROM PERTURBATION THEORY TO INTERMOLECULAR INTERACTIONS (24 HOURS)
THEORY OF TIME-INDEPENDENT AND TIME-DEPENDENT PERTURBATIONS.
RELATIONSHIP BETWEEN INTEGRATED ABSORBANCE AND DIPOLE STRENGTH.
MULTIPOLAR EXPANSION; DIPOLE AND QUADRUPLE.
TENSORIAL NOTATION AND EINSTEIN CONVENTION.
PERTURBATION THEORY APPLIED TO TWO WEAKLY INTERACTING MOLECULES.
DIPOLE-DIPOLE INTERACTION.
FORCES OF DISPERSION, LONDON EQUATION.
MULTIPOLE INTERACTION HAMILTONIAN.

MOLECULAR SYMMETRY (24 HOURS)
GROUP DEFINITION. MULTIPLICATION TABLE. SYMMETRY OPERATORS.
PUNCTUAL SYMMETRY GROUPS. GENERATORS. DETERMINATION OF THE SYMMETRY GROUP OF A MOLECULE.
CLASSES. REPRESENTATIONS AND TRANSFORMATIONS OF SIMILITUDE. CHARACTER TABLES AND THEIR USE. IRREDUCIBLE REPRESENTATIONS. REDUCTION PROCESS. APPLICATIONS OF GROUP THEORY TO THE CLASSIFICATION OF NORMAL MODES.
SELECTION RULES OF MATRIX ELEMENTS.

SCF METHOD AND INTRODUCTION TO RELATED METHODS (24 HOURS)
VARIATIONAL METHOD. HÜCKEL METHOD. BONDING ORDER, ATOMIC CHARGES; RELATIONSHIP BETWEEN BIND ORDER AND BIND LENGTHS.
THE HARTREE-FOCK METHOD.
COULOMB AND EXCHANGE OPERATORS.
SLATER, GAUSSIAN, GIAO ORBITALS.
THE HARTREE-FOCK-ROOTHAN METHOD.
THE SCF PROCEDURE.
CONDON-SLATER RULES.
LOCALIZED MOLECULAR ORBITALS.
LIMITATIONS OF THE HARTREE-FOCK MODEL.
STATIC AND DYNAMIC CORRELATION ENERGY.
OVERVIEW OF RELATED CALCULATION METHODS.
DENSITY FUNCTIONAL THEORY.
HOHENBERG-KOHN THEOREMS AND KOHN-SHAM EQUATIONS.

NOTES ON MAGNETIC AND CHIROOPTICAL PROPERTIES. (20 HOURS)
THE PROBLEM OF THE ORIGIN OF GAUGE.
CURRENT DENSITY INDUCED BY ELECTROMAGNETIC FIELDS. ISOTROPIC AVERAGE OF RESPONSE TENSORS. ROTATOR FORCE. THE COUPLET IN CHIROOPTICAL SPECTROSCOPY: THE EXCITON MODEL.

REACTIVITY ELEMENTS (12 HOURS)
COLLISION THEORY AND KINETIC CONSTANT OF A BIMOLECULAR REACTION.
RS, LOC AND ADLOC MODELS.
POTENTIAL ENERGY SURFACE FOR THE H2+H REACTION. TRANSITION STATE THEORY IN MICROCANONIC AND CANONICAL APPROACH. MARCUS' MODEL, HAMMOND'S POSTULATE, BELL-EVANS-POLANYI'S PRINCIPLE.

FOR EACH TOPIC IT WILL BE REQUIRED TO PUT THEORETICAL KNOWLEDGE INTO PRACTICE THROUGH THE BASIC USE OF CALCULATION AND VISUALIZATION SOFTWARE (AVOGADRO, JMOL, GAUSSVIEW, GAUSSIAN), TO RATIONALIZE MOLECULAR STRUCTURE AND REACTIVITY, AND DICHROISM AND INFRARED ABSORPTION SPECTRA.

	Teaching Methods
	CLASSROOM LECTURES FOR A TOTAL OF 7 CFU; PRACTICAL QUANTUM MECHANICAL APPLICATIONS AND LABORATORY EXPERIENCES FOR A TOTAL OF 5 CFU.

	Verification of learning
	THE ACHIEVEMENT OF THE TEACHING OBJECTIVES IS VERIFIED BY PASSING AN EXAM WITH EVALUATION IN THIRTIES. THE ORAL EXAM CAN BE ACCESSED ONLY AFTER SUBMITTING AND DISCUSSING THE REPORTS ON THE EXERCISES, PARTLY DURING THE COURSE AND PARTLY AT THE END OF THE COURSE. THE DISCUSSION OF THE RELATIONSHIPS, BOTH IN GROUPS AND INDIVIDUALLY WILL SERVE TO DEMONSTRATE SKILLS IN THE USE OF QUANTUM AND COMPUTATIONAL CHEMISTRY METHODS CONCERNING THE TOPICS OF THE TEACHING PROGRAM. THE VOTE ASSIGNED TO THE REPORTS AND TO AN ORAL PRESENTATION TO BE MADE ON A TOPIC ASSIGNED AT THE END OF THE COURSE WILL BE MEDIATED WITH THE VOTE OF THE ORAL EXAMINATION TO OBTAIN THE FINAL VOTE. THE ORAL TEST CONSISTS OF AN INTERVIEW WITH QUESTIONS AND DISCUSSION ON THE THEORETICAL AND METHODOLOGICAL CONTENTS, ALSO INHERENT TO THE EXERCISES, INDICATED IN THE TEACHING PROGRAM, AND ITS PURPOSE IS THE ASSESSMENT OF THE LEVEL OF KNOWLEDGE AND UNDERSTANDING, AS WELL AS THE VERIFICATION OF THE EXPOSURE CAPACITY USING THE APPROPRIATE TERMINOLOGY.

Verification of learning

THE ACHIEVEMENT OF THE TEACHING OBJECTIVES IS VERIFIED BY PASSING AN EXAM WITH EVALUATION IN THIRTIES.
THE ORAL EXAM CAN BE ACCESSED ONLY AFTER SUBMITTING AND DISCUSSING THE REPORTS ON THE EXERCISES, PARTLY DURING THE COURSE AND PARTLY AT THE END OF THE COURSE.
THE DISCUSSION OF THE RELATIONSHIPS, BOTH IN GROUPS AND INDIVIDUALLY WILL SERVE TO DEMONSTRATE SKILLS IN THE USE OF QUANTUM AND COMPUTATIONAL CHEMISTRY METHODS CONCERNING THE TOPICS OF THE TEACHING PROGRAM. THE VOTE ASSIGNED TO THE REPORTS AND TO AN ORAL PRESENTATION TO BE MADE ON A TOPIC ASSIGNED AT THE END OF THE COURSE WILL BE MEDIATED WITH THE VOTE OF THE ORAL EXAMINATION TO OBTAIN THE FINAL VOTE.

THE ORAL TEST CONSISTS OF AN INTERVIEW WITH QUESTIONS AND DISCUSSION ON THE THEORETICAL AND METHODOLOGICAL CONTENTS, ALSO INHERENT TO THE EXERCISES, INDICATED IN THE TEACHING PROGRAM, AND ITS PURPOSE IS THE ASSESSMENT OF THE LEVEL OF KNOWLEDGE AND UNDERSTANDING, AS WELL AS THE VERIFICATION OF THE EXPOSURE CAPACITY USING THE APPROPRIATE TERMINOLOGY.

	Texts
	REFERENCE TEXTBOOKS 1) L. PIELA, IDEAS OF QUANTUM CHEMISTRY 2) P. ATKINS, MOLECULAR QUANTUM MECHANICS FURTHER READING 1) MCWEENY, SYMMETRY 2) SZABO OSTLUND, MODERN QUANTUM CHEMISTRY 3) I.N. LEVINE, QUANTUM CHEMISTRY 4) BARROW, INTRODUCTION TO MOLECULAR SPECTROSCOPY 5) F. JENSEN, INTRODUCTION TO COMPUTATIONAL CHEMISTRY 6) P. POLAVARAPU, CHIROPTICAL SPECTROSCOPY 7) HOUSTON, CHEMICAL KINETICS AND REACTION DYNAMICS 8) A.J. STONE, THE THEORY OF INTERMOLECULAR FORCES

Texts

REFERENCE TEXTBOOKS
1) L. PIELA, IDEAS OF QUANTUM CHEMISTRY
2) P. ATKINS, MOLECULAR QUANTUM MECHANICS

FURTHER READING
1) MCWEENY, SYMMETRY
2) SZABO OSTLUND, MODERN QUANTUM CHEMISTRY
3) I.N. LEVINE, QUANTUM CHEMISTRY
4) BARROW, INTRODUCTION TO MOLECULAR SPECTROSCOPY
5) F. JENSEN, INTRODUCTION TO COMPUTATIONAL CHEMISTRY
6) P. POLAVARAPU, CHIROPTICAL SPECTROSCOPY
7) HOUSTON, CHEMICAL KINETICS AND REACTION DYNAMICS
8) A.J. STONE, THE THEORY OF INTERMOLECULAR FORCES

	More Information
	NOTES OR RESEARCH ARTICLES WILL BE MADE AVAILABLE FOR SELECTED TOPICS.

BETA VERSION Data source ESSE3 [Ultima Sincronizzazione: 2024-11-18]

Amedeo CAPOBIANCO | MOLECULAR QUANTUM MECHANICS