BASH   73

hcl cmd

Guest on 21st April 2022 02:05:26 PM

  1. .MCAD 304020000 1 74 351 0
  2. .CMD FORMAT  rd=d ct=10 im=i et=3 zt=307 pr=3 mass length time charge temperature tr=0 vm=0
  3. .CMD SET ORIGIN 0
  4. .CMD SET TOL 0.001000000000000
  5. .CMD SET PRNCOLWIDTH 8
  6. .CMD SET PRNPRECISION 4
  7. .CMD PRINT_SETUP 1.200000 1.197917 1.200000 1.200000 0
  8. .CMD HEADER_FOOTER 1 1 *empty* *empty* *empty* 0 1 *empty* |P *empty*
  9. .CMD HEADER_FOOTER_FONT fontID=14 family=Arial points=10 bold=0 italic=0 underline=0 colrid=-1
  10. .CMD HEADER_FOOTER_FONT fontID=15 family=Arial points=10 bold=0 italic=0 underline=0 colrid=-1
  11. .CMD DEFAULT_TEXT_PARPROPS 0 0 0
  12. .CMD DEFINE_FONTSTYLE_NAME fontID=0 name=Variables
  13. .CMD DEFINE_FONTSTYLE_NAME fontID=1 name=Constants
  14. .CMD DEFINE_FONTSTYLE_NAME fontID=2 name=Text
  15. .CMD DEFINE_FONTSTYLE_NAME fontID=4 name=User^1
  16. .CMD DEFINE_FONTSTYLE_NAME fontID=5 name=User^2
  17. .CMD DEFINE_FONTSTYLE_NAME fontID=6 name=User^3
  18. .CMD DEFINE_FONTSTYLE_NAME fontID=7 name=User^4
  19. .CMD DEFINE_FONTSTYLE_NAME fontID=8 name=User^5
  20. .CMD DEFINE_FONTSTYLE_NAME fontID=9 name=User^6
  21. .CMD DEFINE_FONTSTYLE_NAME fontID=10 name=User^7
  22. .CMD DEFINE_FONTSTYLE fontID=0 family=Times^New^Roman points=10 bold=0 italic=0 underline=0 colrid=-1
  23. .CMD DEFINE_FONTSTYLE fontID=1 family=Times^New^Roman points=10 bold=0 italic=0 underline=0 colrid=-1
  24. .CMD DEFINE_FONTSTYLE fontID=2 family=Arial points=10 bold=0 italic=0 underline=0 colrid=-1
  25. .CMD DEFINE_FONTSTYLE fontID=4 family=Arial points=10 bold=0 italic=0 underline=0 colrid=-1
  26. .CMD DEFINE_FONTSTYLE fontID=5 family=Courier^New points=10 bold=0 italic=0 underline=0 colrid=-1
  27. .CMD DEFINE_FONTSTYLE fontID=6 family=System points=10 bold=0 italic=0 underline=0 colrid=-1
  28. .CMD DEFINE_FONTSTYLE fontID=7 family=Script points=10 bold=0 italic=0 underline=0 colrid=-1
  29. .CMD DEFINE_FONTSTYLE fontID=8 family=Roman points=10 bold=0 italic=0 underline=0 colrid=-1
  30. .CMD DEFINE_FONTSTYLE fontID=9 family=Modern points=10 bold=0 italic=0 underline=0 colrid=-1
  31. .CMD DEFINE_FONTSTYLE fontID=10 family=Times^New^Roman points=10 bold=0 italic=0 underline=0 colrid=-1
  32. .CMD UNITS U=1
  33. .CMD DIMENSIONS_ANALYSIS 0 0
  34. .CMD COLORTAB_ENTRY 0 0 0
  35. .CMD COLORTAB_ENTRY 128 0 0
  36. .CMD COLORTAB_ENTRY 0 128 0
  37. .CMD COLORTAB_ENTRY 128 128 0
  38. .CMD COLORTAB_ENTRY 0 0 128
  39. .CMD COLORTAB_ENTRY 128 0 128
  40. .CMD COLORTAB_ENTRY 0 128 128
  41. .CMD COLORTAB_ENTRY 128 128 128
  42. .CMD COLORTAB_ENTRY 192 192 192
  43. .CMD COLORTAB_ENTRY 255 0 0
  44. .CMD COLORTAB_ENTRY 0 255 0
  45. .CMD COLORTAB_ENTRY 255 255 0
  46. .CMD COLORTAB_ENTRY 0 0 255
  47. .CMD COLORTAB_ENTRY 255 0 255
  48. .CMD COLORTAB_ENTRY 0 255 255
  49. .CMD COLORTAB_ENTRY 255 255 255
  50. .TXT 2 3 3 0 0
  51. Cg a70.250000,70.250000,211
  52. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  53. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard MathCad document for the
  54. analysis of vibrational spectrum of a linear molecule\par \par Richard
  55. W. Schwenz, Dept. of Chemistry and Biochemistry\par University of
  56. Northern Colorado, Greeley, CO 80639\par rwschwe@bentley.unco.edu}
  57. .TXT 10 0 296 0 0
  58. Cg a70.250000,70.250000,127
  59. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  60. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard with significant help
  61. from Sidney Young, Dept. of Chemistry\par University of South Alabama,
  62. Mobile, AL\par syoung@jaguar1.usouthal.edu}
  63. .EQN 7 -1 340 0 0
  64. {0:Objectives}NAME
  65. .TXT 3 0 342 0 0
  66. Cg a71.250000,71.250000,170
  67. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  68. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard 1.  You will be able to
  69. analyze the infrared spectrum of a linear molecule.\par \par 2.  You
  70. will be able to perform a regression using more than one independent
  71. variable.\par \par 3.  \par }
  72. .EQN 12 -1 343 0 0
  73. {0:Assumptions}NAME
  74. .TXT 5 0 345 0 0
  75. Cg a72.250000,72.250000,218
  76. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  77. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard 1.  You should have read
  78. and understand the appropriate sections of your lecture text on
  79. infrared spectra of diatomic and polyatomic molecules, and the rigid
  80. rotor and harmonic oscillator models and their spectroscopy.}
  81. .EQN 7 0 346 0 0
  82. {0:Introduction}NAME
  83. .TXT 3 1 302 0 0
  84. Cg a70.250000,70.250000,1007
  85. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  86. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard This document is a
  87. MathCAD adaption of the spreadsheet method for the analysis of the
  88. infrared spectrum of a linear molecule given in the Journal of
  89. Chemical Education xx, xxx (xxxx).  Basically, the method recognizes
  90. that the energy levels of linear molecules follow a simple 5 term
  91. energy expression with rigid rotor and harmonic oscillator level
  92. modified by expansion to the second order in (v+0.5) and J(J+1).\par
  93. \par The calculation proceeds by reading in a file which contains the
  94. line positions and quantum numbers of the spectral lines for vibration
  95. of a linear molecule.  The file should be either comma or space
  96. delimited lists of the line number (1,2,...), spectral line frequency,
  97. lower state vibrational quantum number, upper state vibrational
  98. quantum number, lower state rotational quantum number, and upper state
  99. rotational quantum number in that order.  The data filename should be
  100. "data.prn".  Alternatively, the filename should be placed without the
  101. ".prn" extension in the line which follows.\par \par }
  102. .EQN 32 2 154 0 0
  103. {0:Data}NAME:{0:READPRN}NAME({0:data}NAME)
  104. .EQN 0 24 153 0 0
  105. {0:N}NAME:{0:length}NAME(({0:Data}NAME){52}(0))
  106. .EQN 0 16 152 0 0
  107. {0:N}NAME={0}?_n_u_l_l_
  108. .EQN 3 -35 177 0 0
  109. {0:lineno}NAME:({0:Data}NAME){52}(0)
  110. .EQN 3 0 176 0 0
  111. {0:ExpFreq}NAME:({0:Data}NAME){52}(1)
  112. .EQN 4 0 175 0 0
  113. {0:vlow}NAME:({0:Data}NAME){52}(2)
  114. .EQN 3 0 174 0 0
  115. {0:vup}NAME:({0:Data}NAME){52}(3)
  116. .EQN 4 0 173 0 0
  117. {0:Jlow}NAME:({0:Data}NAME){52}(4)
  118. .EQN 4 0 172 0 0
  119. {0:Jup}NAME:({0:Data}NAME){52}(5)
  120. .TXT 3 -8 304 0 0
  121. Cg a72.250000,72.250000,352
  122. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  123. \fcharset0\fnil Arial;}{\f1\fcharset2\fnil Symbol;}}\plain\cf1\fs20
  124. \pard This line presents the energy expressions for the lines in a
  125. diatomic molecule.  The molecular constants are located in the vector
  126. "MolecularConstants", which contains {\f1 w}{\dn e}, {\f1 w}{\dn e}x{
  127. \dn e}, B{\dn e}, {\f1 a}{\dn e}, and D{\dn e} in turn.  Note that
  128. this formalism requires that data on multiple vibrational states is
  129. included, and that ideally the data has equal errors (as from an FTIR).}
  130. .EQN 9 4 300 0 0
  131. {0:E}NAME({0:MolecularConstants}NAME,{0:v}NAME,{0:J}NAME):({0:MolecularConstants}NAME)[(0)*({0:v}NAME+0.5){54}-({0:MolecularConstants}NAME)[(1)*(({0:v}NAME+0.5))^(2){54}({0:MolecularConstants}NAME)[(2)*({0:J}NAME*({0:J}NAME+1)){54}-(
  132. {0:MolecularConstants}NAME)[(3)*({0:v}NAME+0.5)*{0:J}NAME*({0:J}NAME+1){54}-({0:MolecularConstants}NAME)[(4)*({0:J}NAME)^(2)*(({0:J}NAME+1))^(2)
  133. .TXT 15 -4 309 0 0
  134. Cg a72.250000,72.250000,159
  135. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  136. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard We recognize that the
  137. energies of the lines are simply the difference in energy of the upper
  138. and lower states with both energies given by the above expression.}
  139. .EQN 4 4 311 0 0
  140. {0:FitFreq}NAME({0:vlow}NAME,{0:vup}NAME,{0:Jlow}NAME,{0:Jup}NAME,{0:MolecularConstants}NAME):{0:E}NAME({0:MolecularConstants}NAME,{0:vup}NAME,{0:Jup}NAME){54}-{0:E}NAME({0:MolecularConstants}NAME,{0:vlow}NAME,{0:Jlow}NAME)
  141. .TXT 5 -4 314 0 0
  142. Cg a72.250000,72.250000,293
  143. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  144. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard We need to form the
  145. combinations of quantum numbers appropriate as the coefficients of the
  146. molecular constants in the energy expressions for the fitted line
  147. frequencies.  The columns in the QNComb vector correspond to the
  148. independent variables in the regression (and in the energy expression).}
  149. .EQN 9 9 336 0 0
  150. ({0:QNComb}NAME){52}(0):(((({0:vup}NAME+0.5))-(({0:vlow}NAME+0.5)))){49}
  151. .EQN 5 0 335 0 0
  152. ({0:QNComb}NAME){52}(1):-((((({0:vup}NAME+0.5))^(2)-(({0:vlow}NAME+0.5))^(2))){49})
  153. .EQN 5 0 334 0 0
  154. ({0:QNComb}NAME){52}(2):((({0:Jup}NAME*({0:Jup}NAME+1))-({0:Jlow}NAME*({0:Jlow}NAME+1)))){49}
  155. .EQN 5 0 333 0 0
  156. ({0:QNComb}NAME){52}(3):-((((({0:vup}NAME+0.5)*{0:Jup}NAME*({0:Jup}NAME+1))-(({0:vlow}NAME+0.5)*{0:Jlow}NAME*({0:Jlow}NAME+1)))){49})
  157. .EQN 5 0 332 0 0
  158. ({0:QNComb}NAME){52}(4):-(((({0:Jup}NAME*({0:Jup}NAME+1)))^(2)-(({0:Jlow}NAME*({0:Jlow}NAME+1)))^(2))){49}
  159. .TXT 4 -8 338 0 0
  160. Cg a71.250000,71.250000,187
  161. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  162. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard The following line forms
  163. the molecular constants vector by multiple regression with the QNComb
  164. vector as the independent variables and the experimental frequencies
  165. the dependent variable.}
  166. .EQN 8 6 331 0 0
  167. {0:MolecularConstants}NAME:((({0:QNComb}NAME){51}*{0:QNComb}NAME))^(-1)*(({0:QNComb}NAME){51}*{0:ExpFreq}NAME)
  168. .TXT 9 -7 317 0 0
  169. Cg a72.250000,72.250000,103
  170. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  171. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard Here we have calculated
  172. the numerical values of each of the molecular constants, and display
  173. them here.}
  174. .EQN 11 12 258 0 0
  175. {0:MolecularConstants}NAME={0}?_n_u_l_l_
  176. .TXT 10 -11 321 0 0
  177. Cg a71.250000,71.250000,217
  178. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  179. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard We should now calculate
  180. the deviations between the experimental and fitted line positions,
  181. because the numerical values of the deviations are needed to detemine
  182. the errors in the molecular constants through their sum.}
  183. .EQN 8 10 339 0 0
  184. {0:i}NAME:1;({0:N}NAME-1)
  185. .EQN 4 0 322 0 0
  186. ({0:dev}NAME)[({0:i}NAME):({0:ExpFreq}NAME)[({0:i}NAME)-{0:FitFreq}NAME(({0:vlow}NAME)[({0:i}NAME),({0:vup}NAME)[({0:i}NAME),({0:Jlow}NAME)[({0:i}NAME),({0:Jup}NAME)[({0:i}NAME),{0:MolecularConstants}NAME)
  187. .EQN 7 -2 127 0 0
  188. {0:SumSquares}NAME:((0,{0:N}NAME-1,{0:i}NAME,(((({0:dev}NAME)[({0:i}NAME)))^(2))/({0:N}NAME-5)){64})
  189. .EQN 0 36 260 0 0
  190. {0:SumSquares}NAME={0}?_n_u_l_l_
  191. .TXT 5 -45 348 0 0
  192. Cg a72.250000,72.250000,106
  193. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  194. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard Print all the data back
  195. out for examination of the deviations (residuals) for data examination
  196. for errors.}
  197. .EQN 5 0 282 0 0
  198. ({0:out}NAME){52}(0):{0:lineno}NAME
  199. .EQN 0 11 292 0 0
  200. ({0:out}NAME){52}(0):({0:Data}NAME){52}(0)
  201. .EQN 0 12 284 0 0
  202. ({0:out}NAME){52}(1):({0:Data}NAME){52}(2)
  203. .EQN 0 14 285 0 0
  204. ({0:out}NAME){52}(2):({0:Data}NAME){52}(3)
  205. .EQN 0 13 287 0 0
  206. ({0:out}NAME){52}(4):({0:Data}NAME){52}(3)
  207. .EQN 4 -40 288 0 0
  208. ({0:out}NAME){52}(4):({0:Data}NAME){52}(5)
  209. .EQN 0 13 289 0 0
  210. ({0:out}NAME){52}(5):({0:Data}NAME){52}(1)
  211. .EQN 0 14 290 0 0
  212. ({0:out}NAME){52}(6):{0:dev}NAME
  213. .EQN 5 -34 291 0 0
  214. {0:WRITEPRN}NAME({0:output}NAME):{0:out}NAME
  215. .TXT 3 -3 351 0 0
  216. Cg a72.250000,72.250000,123
  217. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  218. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard Here we determine the
  219. errors in each of the molecular constants by looking at the diagonal
  220. elements of the variance matrix.}
  221. .EQN 11 7 271 0 0
  222. ({0:SigmaMolecularConstants}NAME)[(0):\({0:SumSquares}NAME*((((({0:QNComb}NAME){51}*{0:QNComb}NAME))^(-1)))[(0,0))
  223. .EQN 7 0 270 0 0
  224. ({0:SigmaMolecularConstants}NAME)[(1):\({0:SumSquares}NAME*((((({0:QNComb}NAME){51}*{0:QNComb}NAME))^(-1)))[(1,1))
  225. .EQN 8 0 269 0 0
  226. ({0:SigmaMolecularConstants}NAME)[(2):\({0:SumSquares}NAME*((((({0:QNComb}NAME){51}*{0:QNComb}NAME))^(-1)))[(2,2))
  227. .EQN 7 0 268 0 0
  228. ({0:SigmaMolecularConstants}NAME)[(3):\({0:SumSquares}NAME*((((({0:QNComb}NAME){51}*{0:QNComb}NAME))^(-1)))[(3,3))
  229. .EQN 7 0 267 0 0
  230. ({0:SigmaMolecularConstants}NAME)[(4):\({0:SumSquares}NAME*((((({0:QNComb}NAME){51}*{0:QNComb}NAME))^(-1)))[(4,4))
  231. .EQN 13 -6 275 0 0
  232. {0:MolecularConstants}NAME={18997}?_n_u_l_l_
  233. .EQN 0 28 274 0 0
  234. {0:SigmaMolecularConstants}NAME={0}?_n_u_l_l_
  235. .EQN 0 31 276 0 0
  236. {0:Lit}NAME:({5,1}ö0.00053ö0.3019ö10.5909ö52.05ö2989.74)
  237. .TXT 12 -57 294 0 0
  238. Cg a69.250000,69.250000,203
  239. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  240. \fcharset0\fnil Arial;}{\f1\fcharset2\fnil Symbol;}}\plain\cf1\fs20
  241. \pard The molecular constants are given in the order {\f1 w}{\dn e}, {
  242. \f1 w}{\dn e}x{\dn e}, B{\dn e}, {\f1 a}{\dn e}, and D{\dn e} from top
  243. to bottom.  Care needs to be taken in comparing with the literature
  244. values since the number of expansion terms may differ.}
  245. .TXT 8 -1 299 0 0
  246. Cg a65.375000,65.375000,1326
  247. {\rtf\ansi \deff0{\colortbl;\red0\green0\blue128;}{\fonttbl{\f0
  248. \fcharset0\fnil Arial;}}\plain\cf1\fs20 \pard {\fs28 Extensions / Questions}
  249. \par \par 0.  What will you do if data on only the harmonic band (0 to
  250. 1) is available?\par \par 1.  At what frequency would the 0 to 3
  251. absorption band occur for the anharmonic oscillator we are using?  Is
  252. this observable in the instrument you are using?\par \par 2.  What
  253. modifications would be necessary to analyze the Raman spectrum of
  254. diatomic hydrogen gas with this document?  The data is available in
  255. the article xxxxxxx.\par \par 3.  What modifications would be
  256. necessary to analyze the infrared spectrum of the asymmetric
  257. stretching mode of carbon dioxide or acetylene?\par \par 4.  What
  258. modifications would be necessary to analyze the infrared spectrum of
  259. the bending mode of carbon dioxide?\par \par 5.  In the 1960's, noble
  260. gas compounds were new and exciting.  Xenon difluoride was first
  261. synthesized in 1963 and it was quickly discovered to have a
  262. significant vapor pressure, and to react with almost everything.  
  263. However, its structure was unknown because it was so reactive.  The
  264. infrared spectrum was taken (Reichman & Schreiner, J. Chem. Phys., {\i
  265. vol. 51}, p. 2355, 1969) and discovered to be quite simple.  Analyze
  266. the spectrum, show that the molecule must be linear (!), and determine
  267. the Xe - F bond distance.  (You should note that this discovery helped
  268. prompt the discussion of non-octet rule compounds you had in general
  269. chemistry.)\

Raw Paste


Login or Register to edit or fork this paste. It's free.