谷晓明 物理化学HyperChem.docx
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谷晓明 物理化学HyperChem.docx
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谷晓明物理化学HyperChem
HyperChem程序及其应用
1、绘制丙二烯分子骨架模型,并测量有关分子构型的几何信息
2、指定输出文件File---StartLog。
(1)先用半经验方法进行分子优化,从Setup中选择Semi-empirical…设定参数如下所示
(2)选择Options…可设置收敛限和迭代次数,如下所示:
(3)从Compute中选择GeometryOptimzation…进行集合构型优化:
(4)优化完成之后,在Compute选择SinglePoint可进行单点计算。
3、采用从头算的方法:
(1)Setup中选择AbInitio…设定参数如下:
(2)从Compute中选择GeometryOptimzation…进行集合构型优化:
(3)完成集合构型优化后,从Compute选择SinglePoint可进行单点计算。
4、计算结束后,停止数据输出,从File---StopLog。
5、分析有关分子的性质并简单分析讨论分子性质
(1)采用从头算方法后,分析振动光谱:
(该图显示谱线的位置、强度和振动模式)
虚振动频率-185.84意味着,此结构不是一个稳定结构,而是一个过渡态。
(2)计算电子光谱
最低能量跃迁π-π*在373.90,是禁阻跃迁
允许的跃迁是116.84单态π-π*跃迁。
(3)分子偶极矩
(4)轨道特征
1、最高占据轨道
2、最低空轨道
(5)绘分子图,测电子光谱从Comput选择PlotMolecularGraphs
1、2D图像
2、3D图像
6、结论与经验
1、丙烯分子为一平面型分子,并且其振动频率存在虚频-185.84,意味着此平面结构不是一个稳定结构,而是一个过渡态。
2、半经验算法计算分子总能量为-16180.6852898(kcal/mol),从头算方法计算分子总能量为-72576.4084722(kcal/mol),所以计算方法的选择很重要。
3、计算分子的电子光谱能够得到
该分子最低能量跃迁π-π*在373.90,是禁阻跃迁;允许的跃迁是116.84单态π-π*跃迁。
4、HyperChem量子化学的程序还可用于计算分子性质
(1)该程序包含有实验数据构成的数据库(键长、键角、二面角等),可以迅速构成分子体系骨架,建立起2D、3D分子模型。
(2)可以输出图形化的计算结果,如分子轨道、静电势的图形、总电荷密度的分布、总自旋密度的图形等等。
(3)可以计算输出分子的静态性质,包括势能、势能的梯度、静电势、分子轨道能量、基态、激发态分子轨道波函数、振动分析、振动频率、振动模式、红外吸收强度、自旋密度-ESR光谱的耦合常数、预测化学反应的位置、说明化学反应的途径和机制、解释分子的动力学行为等等。
HyperChemlogstart--FriDec0913:
48:
102011.
Geometryoptimization,SemiEmpirical,molecule=(untitled).
CNDO
PolakRibiereoptimizer
Convergencelimit=0.0001000Iterationlimit=50
Accelerateconvergence=YES
Optimizationalgorithm=Polak-Ribiere
CriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=135
RHFCalculation:
Singletstatecalculation
Numberofelectrons=18
NumberofDoubleOccupiedLevels=9
ChargeontheSystem=0
TotalOrbitals=18
StartingCNDOcalculationwith18orbitals
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=5763.16792]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=3.45049]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=0.25510]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.02325]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=5Diff=0.00257]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=6Diff=0.00006]
E=-2156.4014Grad=62.576Conv=NO(0cycles1points)[Iter=1Diff=5.84311]
E=-2156.4014Grad=62.576Conv=NO(0cycles1points)[Iter=2Diff=0.45495]
E=-2156.4014Grad=62.576Conv=NO(0cycles1points)[Iter=3Diff=0.03822]
E=-2156.4014Grad=62.576Conv=NO(0cycles1points)[Iter=4Diff=0.00383]
E=-2156.4014Grad=62.576Conv=NO(0cycles1points)[Iter=5Diff=0.00004]
E=-2165.5989Grad=31.576Conv=NO(0cycles2points)[Iter=1Diff=0.47438]
E=-2165.5989Grad=31.576Conv=NO(0cycles2points)[Iter=2Diff=0.03668]
E=-2165.5989Grad=31.576Conv=NO(0cycles2points)[Iter=3Diff=0.00305]
E=-2165.5989Grad=31.576Conv=NO(0cycles2points)[Iter=4Diff=0.00030]
E=-2165.5989Grad=31.576Conv=NO(0cycles2points)[Iter=5Diff=0.00000]
E=-2167.2151Grad=14.827Conv=NO(1cycles3points)[Iter=1Diff=0.34565]
E=-2167.2151Grad=14.827Conv=NO(1cycles3points)[Iter=2Diff=0.02583]
E=-2167.2151Grad=14.827Conv=NO(1cycles3points)[Iter=3Diff=0.00213]
E=-2167.2151Grad=14.827Conv=NO(1cycles3points)[Iter=4Diff=0.00022]
E=-2167.2151Grad=14.827Conv=NO(1cycles3points)[Iter=5Diff=0.00000]
E=-2167.5601Grad=13.894Conv=NO(1cycles4points)[Iter=1Diff=0.04615]
E=-2167.5601Grad=13.894Conv=NO(1cycles4points)[Iter=2Diff=0.00345]
E=-2167.5601Grad=13.894Conv=NO(1cycles4points)[Iter=3Diff=0.00028]
E=-2167.5601Grad=13.894Conv=NO(1cycles4points)[Iter=4Diff=0.00003]
E=-2167.7266Grad=7.225Conv=NO(2cycles5points)[Iter=1Diff=0.01582]
E=-2167.7266Grad=7.225Conv=NO(2cycles5points)[Iter=2Diff=0.00132]
E=-2167.7266Grad=7.225Conv=NO(2cycles5points)[Iter=3Diff=0.00014]
E=-2167.7266Grad=7.225Conv=NO(2cycles5points)[Iter=4Diff=0.00002]
E=-2167.9924Grad=4.760Conv=NO(2cycles6points)[Iter=1Diff=0.01573]
E=-2167.9924Grad=4.760Conv=NO(2cycles6points)[Iter=2Diff=0.00132]
E=-2167.9924Grad=4.760Conv=NO(2cycles6points)[Iter=3Diff=0.00013]
E=-2167.9924Grad=4.760Conv=NO(2cycles6points)[Iter=4Diff=0.00002]
E=-2168.0815Grad=6.009Conv=NO(2cycles7points)[Iter=1Diff=0.06240]
E=-2168.0815Grad=6.009Conv=NO(2cycles7points)[Iter=2Diff=0.00522]
E=-2168.0815Grad=6.009Conv=NO(2cycles7points)[Iter=3Diff=0.00053]
E=-2168.0815Grad=6.009Conv=NO(2cycles7points)[Iter=4Diff=0.00008]
E=-2167.7278Grad=13.920Conv=NO(2cycles8points)[Iter=1Diff=0.06224]
E=-2167.7278Grad=13.920Conv=NO(2cycles8points)[Iter=2Diff=0.00520]
E=-2167.7278Grad=13.920Conv=NO(2cycles8points)[Iter=3Diff=0.00053]
E=-2167.7278Grad=13.920Conv=NO(2cycles8points)[Iter=4Diff=0.00008]
E=-2168.0815Grad=6.018Conv=NO(3cycles9points)[Iter=1Diff=0.09338]
E=-2168.0815Grad=6.018Conv=NO(3cycles9points)[Iter=2Diff=0.00809]
E=-2168.0815Grad=6.018Conv=NO(3cycles9points)[Iter=3Diff=0.00082]
E=-2168.0815Grad=6.018Conv=NO(3cycles9points)[Iter=4Diff=0.00011]
E=-2168.0815Grad=6.018Conv=NO(3cycles9points)[Iter=5Diff=0.00000]
E=-2168.6074Grad=6.690Conv=NO(3cycles10points)[Iter=1Diff=0.09243]
E=-2168.6074Grad=6.690Conv=NO(3cycles10points)[Iter=2Diff=0.00797]
E=-2168.6074Grad=6.690Conv=NO(3cycles10points)[Iter=3Diff=0.00080]
E=-2168.6074Grad=6.690Conv=NO(3cycles10points)[Iter=4Diff=0.00010]
E=-2168.6074Grad=6.690Conv=NO(3cycles10points)[Iter=5Diff=0.00000]
E=-2168.5706Grad=12.865Conv=NO(3cycles11points)[Iter=1Diff=0.02951]
E=-2168.5706Grad=12.865Conv=NO(3cycles11points)[Iter=2Diff=0.00254]
E=-2168.5706Grad=12.865Conv=NO(3cycles11points)[Iter=3Diff=0.00026]
E=-2168.5706Grad=12.865Conv=NO(3cycles11points)[Iter=4Diff=0.00003]
E=-2168.6606Grad=9.148Conv=NO(4cycles12points)[Iter=1Diff=0.62536]
E=-2168.6606Grad=9.148Conv=NO(4cycles12points)[Iter=2Diff=0.05124]
E=-2168.6606Grad=9.148Conv=NO(4cycles12points)[Iter=3Diff=0.00528]
E=-2168.6606Grad=9.148Conv=NO(4cycles12points)[Iter=4Diff=0.00082]
E=-2168.6606Grad=9.148Conv=NO(4cycles12points)[Iter=5Diff=0.00003]
E=-2166.3137Grad=34.902Conv=NO(4cycles13points)[Iter=1Diff=0.35923]
E=-2166.3137Grad=34.902Conv=NO(4cycles13points)[Iter=2Diff=0.02978]
E=-2166.3137Grad=34.902Conv=NO(4cycles13points)[Iter=3Diff=0.00309]
E=-2166.3137Grad=34.902Conv=NO(4cycles13points)[Iter=4Diff=0.00048]
E=-2166.3137Grad=34.902Conv=NO(4cycles13points)[Iter=5Diff=0.00002]
E=-2168.9216Grad=5.525Conv=NO(5cycles14points)[Iter=1Diff=0.01474]
E=-2168.9216Grad=5.525Conv=NO(5cycles14points)[Iter=2Diff=0.00135]
E=-2168.9216Grad=5.525Conv=NO(5cycles14points)[Iter=3Diff=0.00015]
E=-2168.9216Grad=5.525Conv=NO(5cycles14points)[Iter=4Diff=0.00002]
E=-2169.1196Grad=3.556Conv=NO(5cycles15points)[Iter=1Diff=0.01484]
E=-2169.1196Grad=3.556Conv=NO(5cycles15points)[Iter=2Diff=0.00136]
E=-2169.1196Grad=3.556Conv=NO(5cycles15points)[Iter=3Diff=0.00015]
E=-2169.1196Grad=3.556Conv=NO(5cycles15points)[Iter=4Diff=0.00002]
E=-2169.1692Grad=4.925Conv=NO(5cycles16points)[Iter=1Diff=0.00041]
E=-2169.1692Grad=4.925Conv=NO(5cycles16points)[Iter=2Diff=0.00004]
E=-2169.1711Grad=4.505Conv=NO(6cycles17points)[Iter=1Diff=0.17731]
E=-2169.1711Grad=4.505Conv=NO(6cycles17points)[Iter=2Diff=0.01469]
E=-2169.1711Grad=4.505Conv=NO(6cycles17points)[Iter=3Diff=0.00136]
E=-2169.1711Grad=4.505Conv=NO(6cycles17points)[Iter=4Diff=0.00016]
E=-2169.1711Grad=4.505Conv=NO(6cycles17points)[Iter=5Diff=0.00000]
E=-2169.1650Grad=6.297Conv=NO(6cycles18points)[Iter=1Diff=0.04589]
E=-2169.1650Grad=6.297Conv=NO(6cycles18points)[Iter=2Diff=0.00380]
E=-2169.1650Grad=6.297Conv=NO(6cycles18points)[Iter=3Diff=0.00035]
E=-2169.1650Grad=6.297Conv=NO(6cycles18points)[Iter=4Diff=0.00004]
E=-2169.2605Grad=2.063Conv=NO(7cycles19points)[Iter=1Diff=0.00913]
E=-2169.2605Grad=2.063Conv=NO(7cycles19points)[Iter=2Diff=0.00072]
E=-2169.2605Grad=2.063Conv=NO(7cycles19points)[Iter=3Diff=0.00007]
E=-2169.2874Grad=2.822Conv=NO(7cycles20points)[Iter=1Diff=0.00908]
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E=-2169.2876Grad=2.983Conv=NO(8cycles22points)[Iter=2Diff=0.00440]
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E=-2169.3757Grad=4.924Conv=NO(8cycles24points)[Iter=1Diff=0.00947]
E=-2169.3757Grad=4.924Conv=NO(8cycles24points)[Iter=2Diff=0.00102]
E=-2169.3757Grad=4.924Conv=NO(8cycles24points)[Iter=3Diff=0.00013]
E=-2169.3757Grad=4.924Conv=NO(8cycles24points)[Iter=4Diff=0.00002]
E=-2169.3853Grad=3.689Conv=NO(9cycles25points)[Iter=1Diff=0.19416]
E=-2169.3853Grad=3.689Conv=NO(9cycles25points)[Iter=2Diff=0.02329]
E=-2169.3853Grad=3.689Conv=NO(9cycles25points)[Iter=3Diff=0.00319]
E=-2169.3853Grad=3.689Conv=NO(9cycles25points)[Iter=4Diff=0.00056]
E=-2169.3853Grad=3.689Conv=N
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- 谷晓明 物理化学HyperChem 物理化学 HyperChem
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