HERS

C22H34O2. A straight-chain fatty acid with 5 double bonds. A major component of fish oils and the oils of marine animals, clupeine Protamine class protein found in the sperm and testicles of the herring. On hydrolysis it gives about 90% of argenine. 

Dimeihylamine, C2H7N, (CH3)2NH. Colourless, inflammable liquid with an ammoniacal odour, mp -96" C, b.p. 7°C. Occurs naturally in herring brine. Prepared in the laboratory by treating nitrosodimetbyl-aniline with a hot solution of sodium hydroxide. Dimethylamine is largely used in the manufacture of other chemicals. These include the solvents dimethylacetamide and dimethyl-formamide, the rocket propellant unsym-metrical dimethylhydrazine, surface-active agents, herbicides, fungicides and rubber accelerators. 

Trimethylamine, CjH N, (CH3J3N. Colourless liquid with a strong fishy odour, miscible with water, m.p. — I24 C, b.p. 3-5°C. It occurs naturally in plants, herring brine, bone oil and urine. It reacts with hydrogen peroxide to give trimethylamine oxide and with ethylene oxide to give choline its commercial importance stems chiefly from this latter reaction. 

Herring C 1949 Surface tension as a motivation for sintering The Physics of Powder Metallurgy ed W E Kingston (New York McGraw-Hiii) pp 143-79... 

We restrict ourselves to finite-dimensional Hilbert spaces, making H a Her-mitian matrix. We denote the eigenvalues of H q) by Efc(g) and consider the spectral decomposition... 

Spin orbitals arc grouped in pairs for an KHF ealetilation, Haeti mem her of ih e pair dilTcrs in its spin function (one alpha and one beta), hilt both must share the same space function. For X electrons, X/2 different in olecu lar orbitals (space function s larc doubly occupied, with one alpha (spin up) and one beta (spin down) electron forming a pair. 

Caution Geometry optimi/ation s of large molecules may take Ion ger Ih an you expect. Th e n um her of com pii tin g cycles req iiired for a con jugate gradien t calculation is approximately proportional... 

IlyperChem can either use initial velocilies gen eraled in a previous simulation or assign a Gaussian distribution of initial velocities derived from a random n iim her generator. Random numbers avoid introducing correlated motion at the beginn ing of a sim illation. ... 

HypcrCliem provides two form s of param eter sets an. ASCII text form and the Td/ / database form eonsistent with dB.ASH IV and a large n iini her of other database packages. Since the prin cipal diffi-ctilty with using molecular mechan ics is having or obtaining appropriate pa ram eters, you may wan t to explore parameter sets as a database in the Tc// /form. 

Th e force field section (for example am her ) con tain s four en tries ... 

In each of the cases abttvc the total barrier heights are tlivitled by the total II iini her of torsion s counted. For example, ethan e uses a parameter V3=2.0/6 for each ofits six torsions, leading to a total barrier of 2.0 hcal/mol. 

To define the state yon want to calculate, you must specify the m u Itiplicity. A system with an even ii n m ber of electron s n sn ally has a closed-shell ground state with a multiplicity of I (a singlet). Asystem with an odd niim her of electrons (free radical) nsnally has a multiplicity of 2 (a doublet). The first excited state of a system with an even ii nm ber of electron s usually has a m n Itiplicity of 3 (a triplet). The states of a given m iiltiplicity have a spectrum of states —the lowest state of the given multiplicity, the next lowest state of the given multiplicity, and so on. 

If the mini her of electrons, N, is even, yon can haven dosed shell (as shown ) where the occupied orbitals each contain two electron s. For an odd n nrn her of electron s, at least on e orbital rn ust be singly occupied. In the example, three orbitals are occupied by-electron s and two orbitals arc nn occupied. Th e h ighest occupied nioleciilar orbital (HOMO is t[r), and the lowest unoccupied molecular orbital (LUMO) is The example above is a singlet, a state oh total spin S=0. Exciting one electron from the HOMO to the LUMO orbital would give one ol the I ollowing excited states ... 

IlyperChcm semi-empirical methods usually let you request a calculation on the lowest energy stale of a given multiplicity or the next lowest state of a given spin m ultipliriiy. Sin ce m osl m olecu les with an even num her of electron s are closed-shell singlets without... 

The plane is specified as a plane parallel to the screen and offset from the center of mass of the current selection towards the user by a specified n u m her of An gsLroin s. Tor exam pie, if you m ahe n o selection and specify an offset of 0.0, th e plan e is th rough thecen-... 

The grid of computed values for the variable used in defining the con ton r IS a grid of exactly the si/e of th c cn rren t workin g area sii b-divided even ly such that th e total n urn her of grid poin ts is as th e 11 ser specifies. 

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