量子化学Quantum Chemistry11111111111111111《量子化学》绪论
《量子化学》绪论 量子化学 Quantum Chemistry 11111111111111111 11111111111111111
UNI通绪 论一、量子化学研究的主要内容二、量子化学发展历史三、课程内容概述11111111111111111《量子化学》绪论
《量子化学》绪论 绪 论 一、量子化学研究的主要内容 二、量子化学发展历史 三、课程内容概述 11111111111111111 11111111111111111
UN葡藏量子化学Quantumchemistry分析90计算化学Computationalchemistry生物分子模拟Molecularmodelling无机化学分子动力学MoleculardynamicsChemistry有机分子力学Molecularmechanics物理数学化学Mathematicalchemistry理论理论化学动力学Theoretical chemical kinetics化学信息学Cheminformatics11111111111111111《量子化学》绪论
《量子化学》绪论 化学 Chemistry 分析 生物 无机 有机 物理 理论 计算化学Computational chemistry 分子动力学 Molecular dynamics 分子力学 Molecular mechanics 量子化学 Quantum chemistry 分子模拟 Molecular modelling 理论化学动力学 Theoretical chemical kinetics 化学信息学 Cheminformatics 数学化学 Mathematical chemistry 11111111111111111 11111111111111111
研究内容量子化学：将量子力学原理应用于化学问题方法：量子力学原理内容：原子、分子和晶体的电子结构、化学键理论、分子间作用力、化学反应机理、各种光谱、波谱和电子能谱应用：广泛应用于化学各个领域，成为与实验仪器一样的日常研究工具11111111111111111《量子化学》绪论
《量子化学》绪论 一、研究内容 量子化学：将量子力学原理应用于化学问题 方法：量子力学原理 内容：原子、分子和晶体的电子结构、化 学键理论、分子间作用力、化学反应机理、 各种光谱、波谱和电子能谱 应用：广泛应用于化学各个领域，成为与 实验仪器一样的日常研究工具 11111111111111111 11111111111111111
UNIV瀚l量子化学已广泛应用于化学的各个分支91·物理化学：计算热力学性质（结合统计力学）、解释分子光谱、确定分子的结构性质、计算化学反应过渡态、估算反应速率常数等·有机化学：估计分子的相对稳定性、计算反应中间物的性质、分析核磁谱等·分析化学：光谱的频率和强度·无机化学：预测解释过渡金属复合物离子的性质（配位场·生物化学：生物分子的构象、了解酶与底物的作用等11111111111111111《量子化学》绪论
《量子化学》绪论 量子化学已广泛应用于化学的各个分支 • 物理化学：计算热力学性质 (结合统计力学 )、解释分子光 谱、确定分子的结构性质、计算化学反应过渡态、估算 反应速率常数等 • 有机化学：估计分子的相对稳定性、计算反应中间物的 性质、分析核磁谱等 • 分析化学：光谱的频率和强度 • 无机化学：预测解释过渡金属复合物离子的性质 (配位场 ) • 生物化学：生物分子的构象、了解酶与底物的作用等 11111111111111111 11111111111111111
南澈发展历史二、1.经典物理学“完美”的理论十九世纪末期，经典物理学机械运动一Newton力学电磁现象和光一Maxwell方程热现象一热力学和统计物理学（Boltzmann&Gibbs)"The more important fundamental laws and facts of physical sciencehave all been discovered, and these are now so firmly established thatthe possibility of their ever being supplanted in consequence of newdiscoveries is exceedingly remote.... Our future discoveries must belookedforinthesixthplaceofdecima"Albert.A.Michelson(迈克耳进）AlbertMichelson(1852-1931).AmericanphysicistprofessorinClevelandandChicago,USA.HespecializeceecddicatioyysbhicgnehAmerican to receive a Nobel Prize in physics, 190711111111111111111《量子化学》绪论
《量子化学》绪论 二、发展历史 1. 经典物理学 十九世纪末期，经典物理学 “完美”的理论 机械运动 →Newton力学 电磁现象和光 →Maxwell方程 热现象 →热力学和统计物理学 (Boltzmann &Gibbs) “The more important fundamental laws and facts of physical science have all been discovered, and these are now so firmly established that the possibility of their ever being supplanted in consequence of new discoveries is exceedingly remote. Our future discoveries must be looked for in the sixth place of decima ” Albert. A. Michelson(迈克耳逊) speech at the dedication of Ryerson Physics Lab, U. of Chicago 1894 Albert Michelson (1852–1931), American physicist, professor in Cleveland and Chicago, USA. He specialized in the precise measurements of the speed of light. the first American to receive a Nobel Prize in physics, 1907 11111111111111111 11111111111111111
南There is nothing new to be discovered in physics now. All that remains ismore andmoreprecisemeasurement... The beauty and clearness of the dynamical theory, which asserts heatand light to be modes of motion, is at present obscured by two clouds.The first came into existence with the undulatory theory of light ... itinvolved the question 'How could the Earth move through an elastic solid,such as essentiallyis theluminiferousether?The second is the Maxwell-Boltzmann current doctrine regarding thepartition of energy...-Kelvin,Lord WilliamThomsonKelvin, Lord William Thomson(1824-1907)Thehistoryofguantumtheory,oneofmostrevolutionaryandsuccessfultheorieseverdesignedbyman,will brieflybegivenbelow.11111111111111111《量子化学》绪论
《量子化学》绪论 There is nothing new to be discovered in physics now. All that remains is more and more precise measurement. . The beauty and clearness of the dynamical theory, which asserts heat and light to be modes of motion, is at present obscured by two clouds. The first came into existence with the undulatory theory of light . it involved the question 'How could the Earth move through an elastic solid, such as essentially is the luminiferous ether?' The second is the Maxwell-Boltzmann current doctrine regarding the partition of energy . - Kelvin, Lord William Thomson The history of quantum theory, one of most revolutionary and successful theories ever designed by man, will briefly be given below. Kelvin, Lord William Thomson(1824-1907) 11111111111111111 11111111111111111
JN南2.旧量子论1)Blackbodyradiation1900-MaxPlanckPlanckdistributionRayleight-Jeans lawWein distributionwf,WilhelmWien(18641928).O1German physicist received the1911NobelPrizeforhisworkon2heatradiation.510入/10~m1900年12月14日Planck提出能量量子化假设，成功解决了黑体辐射问题，这一天被公认为量子理论诞生日h=6.62606896x10-34J·sMax Karl Ernst Ludwig Planck [1858-1947), German physicist, professor at theJohnWilliamStrutt.LordRavleiah(1842-1919].BritishuniversitiesinMunich,KielandBerlin,firstdirectoroftheInstitute ofTheoreticalphysicist,CavendishProfessoratCambridge,receivedPhysics in Berlin.He made a major breakthrough as if in an act of scientific1904NobelPrize"forhisinvestigationsofthedensitiesofdesperation.In1918Planck receivedtheNobelPrize"forservices renderedtothemostimportantgasesandforhisdiscoveryofargontheadvancementofPhysicsbyhisdiscoveryofenergyquanta".inconnectionwiththesestudies".11111111111111111《量子化学》绪论
《量子化学》绪论 2. 旧量子论 1) Black body radiation 1900 – Max Planck 0 510 0 2 4 Planck distribution Rayleight-Jeans law Wein distribution / 10 3 J m -4 /10-6m 20 30 40 50 60 Wilhelm Wien (1864 –1928) German physicist received the 1911 Nobel Prize for his work on heat radiation. John William Strutt, Lord Rayleigh (1842–1919), British physicist, Cavendish Professor at Cambridge, received 1904 Nobel Prize “for his investigations of the densities of the most important gases and for his discovery of argon in connection with these studies”. Max Karl Ernst Ludwig Planck (1858–1947), German physicist, professor at the universities in Munich, Kiel and Berlin, first director of the Institute of Theoretical Physics in Berlin. He made a major breakthrough as if in an act of scientific desperation. In 1918 Planck received the Nobel Prize “for services rendered to the advancement of Physics by his discovery of energy quanta”. h = 6.626068961034 Jꞏs 1900年12月14日Planck提出能量量子化假 设，成功解决了黑体辐射问题，这一天被 公认为量子理论诞生日 11111111111111111 11111111111111111
瀚2)Photoelectriceffect1905-AlbertEinstein=hy电子真空石英管1_mv?=hv-W.2AlbertEinstein(1879-1955)was aGerman-borntheoretical physicist who developed the theoryof general relativity.effecting a revolution inphysics. For this achievement, Einstein is oftenregardedasthefatherofmodemphysicsandRobert A. Millikan(1868-1953] was anone of the most prolific intellects in humanAmerican experimental physicist, andhistory. He received the 1921 Nobel Prize inNobellaureateinphysicsforhisPhysics "for his services to theoretical physics,measurement of the charge on theand especially forhis discovery of thelaw of theelectron andfor his workon thephotoelectric effecr".The latter was pivotal inphotoelectriceffectestablishingquantum theorywithinphysics.11111111111111111《量子化学》绪论
《量子化学》绪论 2) Photoelectric effect 1905 – Albert Einstein 电子 + - 真空石英管 光 V A 电子 + - 真空石英管 光 V A Albert Einstein (1879–1955) was a German-born theoretical physicist who developed the theory of general relativity, effecting a revolution in physics. For this achievement, Einstein is often regarded as the father of modern physics and one of the most prolific intellects in human history. He received the 1921 Nobel Prize in Physics "for his services to theoretical physics, and especially for his discovery of the law of the photoelectric effect". The latter was pivotal in establishing quantum theory within physics. =hv 0 2 2 1 Whmv Robert A. Millikan(1868-1953) was an American experimental physicist, and Nobel laureate in physics for his measurement of the charge on the electron and for his work on the photoelectric effect 11111111111111111 11111111111111111
UN南赢3)1911-ErnestRutherford4)Themodelof thehydrogenatom 1913-NielsBohr5)"Oldquantumtheory"1916-ArnoldSommerfeldhv=E"-EhM=n=nhErmestRutherford(1871-1937)wasaNew200025001000300050010Tem2元Zealand-Britishchemistand physicistwhobecameknownasthefatherofnuclearphysics.He received the 1908Nobel Prize in Chemistry2元meh's"forhis investigations into the disintegration ofR=109737.315cm-lna,theelements,andthechemistryofradioactive(4元8）hc元mesubstances.Niels Hendrik Bohr (18851962), Danish physicist,aprofessoratCopenhagen University.playedakeyrole inthe creation and interpretation ofquantummechanics.In1922BohrreceivedtheNobelPrize"for hisinvestigationofthestructureof atoms".Inthesameyearhe becamethefatherofAageNielsBohr-afuturewinneroftheNobel Prize [1975, for studies of the structure ofnuclei).Bohrhasbeendescribed as one ofthemost influential scientists of the 20th century.Amold Sommerfeld (1868-1951)普朗克是权威，爱因斯坦是天才，索未建是素师11111111111111111《量子化学》绪论
《量子化学》绪论 Ernest Rutherford(1871– 1937) was a New Zealand-British chemist and physicist who became known as the father of nuclear physics. He received the 1908 Nobel Prize in Chemistry "for his investigations into the disintegration of the elements, and the chemistry of radioactive substances". 3) 1911 – Ernest Rutherford 4) The model of the hydrogen atom 1913 – Niels Bohr 5) “Old quantum theory” 1916 – Arnold Sommerfeld Niels Hendrik Bohr (1885–1962), Danish physicist, a professor at Copenhagen University, played a key role in the creation and interpretation of quantum mechanics. In 1922 Bohr received the Nobel Prize “for his investigation of the structure of atoms”. In the same year he became the father of Aage Niels Bohr – a future winner of the Nobel Prize (1975, for studies of the structure of nuclei). Bohr has been described as one of the most influential scientists of the 20th century. 500 1000 1500 2000 2500 3000 /nm Arnold Sommerfeld (1868– 1951) 普朗克是权威，爱因斯坦是天才，索末菲是老师 hv = EE n h nM 2 0 2 2 0 2 2 an me h nr 1 32 0 42 cm315.109737 )4( ~ 2 ch me R 11111111111111111 11111111111111111