Concise Physical Chemistry

c19 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 314 CLASSICAL MOLECULAR MODELING PROBLEMS AND EXAMPLES Exa ...

c19 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come PROBLEMS AND EXAMPLES 315 water 0 3 0 0 0 0 10.0 0 0 0.000 ...

c19 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 316 CLASSICAL MOLECULAR MODELING C Methane MM4 5 0 4 0 0 0 ...

c19 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come PROBLEMS AND EXAMPLES 317 Problem 19.4 What is the dipole ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 20 QUANTUM MOLECULAR MODELING With Slater determinants and ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come THE HYDROGEN MOLECULE ION 319 e– rB R rA FIGURE 20 ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 320 QUANTUM MOLECULAR MODELING There are many possible val ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come THE HYDROGEN MOLECULE ION 321 0 5 0 0.2 EB(R) EA(R) R FIGU ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 322 QUANTUM MOLECULAR MODELING Atoms antibonding bonding F ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come SEMIEMPIRICAL METHODS 323 defined by Hμν= ∫ χμHˆχνdτ, Pμν= ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 324 QUANTUM MOLECULAR MODELING (NDO) andneglect of diatomi ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come THE GAUSSIAN BASIS SET 325 The next step is to take two Ga ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 326 QUANTUM MOLECULAR MODELING 042 0.5 1 STO(r) (r) r FIGU ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come STORED PARAMETERS 327 # sto-2g hatom 02 h FILE 20.3 (Input ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 328 QUANTUM MOLECULAR MODELING 042 0.5 1 (r) 1(r) 2(r) 1(r ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come MOLECULAR ORBITALS 329 #gen H2mol gen 01 h h1r r=0.7 1 S2 ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 330 QUANTUM MOLECULAR MODELING # sto-2g H2 molecule 01 H H ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come SPLIT VALENCE BASIS SETS 331 The energy, taken from a much ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come 332 QUANTUM MOLECULAR MODELING radius. One way to improve ...

c20 JWBS043-Rogers September 13, 2010 11:29 Printer Name: Yet to Come HETEROATOMS: OXYGEN 333 # STO-3G opt=z-matrix methanol 01 ...