Explicitly Correlated Wave Functions in Chemistry and Physics: Theory and ApplicationsJ. Rychlewski Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion. |
Contents
III | 3 |
IV | 4 |
V | 6 |
VI | 8 |
VII | 11 |
VIII | 14 |
IX | 17 |
X | 19 |
CXXI | 280 |
CXXII | 283 |
CXXIII | 284 |
CXXIV | 286 |
CXXVI | 287 |
CXXVII | 288 |
CXXVIII | 289 |
CXXIX | 290 |
XI | 23 |
XII | 24 |
XIII | 26 |
XIV | 27 |
XV | 30 |
XVI | 31 |
XVII | 32 |
XVIII | 33 |
XIX | 35 |
XX | 36 |
XXI | 38 |
XXII | 40 |
XXIII | 42 |
XXIV | 43 |
XXV | 44 |
XXVI | 46 |
XXVII | 47 |
XXVIII | 49 |
XXIX | 51 |
XXX | 52 |
XXXI | 56 |
XXXIII | 58 |
XXXIV | 61 |
XXXV | 63 |
XXXVI | 68 |
XXXVII | 69 |
XXXVIII | 70 |
XXXIX | 71 |
XL | 73 |
XLII | 75 |
XLIII | 76 |
XLV | 77 |
XLVI | 81 |
XLVII | 82 |
XLVIII | 91 |
XLIX | 92 |
L | 94 |
LI | 95 |
LII | 98 |
LIII | 99 |
LIV | 100 |
LV | 103 |
LVI | 104 |
LVIII | 105 |
LIX | 106 |
LX | 107 |
LXI | 112 |
LXII | 130 |
LXIII | 131 |
LXIV | 132 |
LXV | 134 |
LXVI | 135 |
LXVIII | 137 |
LXIX | 149 |
LXX | 150 |
LXXI | 153 |
LXXII | 155 |
LXXIII | 157 |
LXXIV | 158 |
LXXV | 159 |
LXXVI | 160 |
LXXVII | 161 |
LXXIX | 163 |
LXXX | 165 |
LXXXI | 166 |
LXXXII | 168 |
LXXXIII | 169 |
LXXXIV | 170 |
LXXXV | 171 |
LXXXVII | 173 |
XC | 177 |
XCI | 178 |
XCII | 180 |
XCIII | 185 |
XCIV | 193 |
XCV | 201 |
XCVI | 203 |
XCVII | 205 |
XCVIII | 208 |
XCIX | 211 |
C | 212 |
CI | 214 |
CII | 216 |
CIII | 218 |
CIV | 219 |
CV | 221 |
CVI | 231 |
CVII | 238 |
CVIII | 249 |
CXI | 250 |
CXII | 253 |
CXIII | 256 |
CXIV | 259 |
CXV | 263 |
CXVI | 268 |
CXVII | 270 |
CXVIII | 275 |
CXIX | 278 |
CXX | 279 |
CXXX | 292 |
CXXXII | 295 |
CXXXIII | 296 |
CXXXIV | 298 |
CXXXV | 300 |
CXXXVI | 301 |
CXXXVII | 304 |
CXXXVIII | 306 |
CXXXIX | 310 |
CXL | 312 |
CXLI | 313 |
CXLII | 320 |
CXLIII | 321 |
CXLIV | 323 |
CXLV | 324 |
CXLVI | 331 |
CXLVII | 332 |
CXLVIII | 333 |
CXLIX | 335 |
CL | 337 |
CLII | 341 |
CLIII | 342 |
CLIV | 345 |
CLV | 347 |
CLVI | 350 |
CLVII | 356 |
CLVIII | 361 |
CLIX | 363 |
CLX | 369 |
CLXI | 373 |
CLXIV | 374 |
CLXVI | 377 |
CLXVII | 386 |
CLXVIII | 390 |
CLXIX | 394 |
CLXXI | 395 |
CLXXII | 396 |
CLXXIII | 398 |
CLXXIV | 401 |
CLXXVI | 406 |
CLXXVII | 407 |
CLXXVIII | 409 |
CLXXX | 410 |
CLXXXI | 411 |
CLXXXII | 413 |
CLXXXIII | 414 |
CLXXXIV | 416 |
CLXXXV | 418 |
CLXXXVI | 421 |
CLXXXIX | 424 |
CXC | 426 |
CXCI | 428 |
CXCII | 439 |
CXCIII | 440 |
CXCIV | 443 |
CXCV | 444 |
CXCVI | 449 |
CXCVIII | 458 |
CXCIX | 465 |
CC | 466 |
CCI | 467 |
CCIII | 469 |
CCVII | 471 |
CCVIII | 472 |
CCIX | 473 |
CCX | 475 |
CCXI | 476 |
CCXII | 477 |
CCXIII | 478 |
CCXIV | 479 |
CCXVI | 481 |
CCXIX | 482 |
CCXX | 483 |
CCXXI | 484 |
CCXXII | 486 |
CCXXIV | 488 |
CCXXV | 493 |
CCXXVI | 494 |
CCXXVIII | 495 |
CCXXIX | 503 |
CCXXX | 506 |
CCXXXI | 508 |
CCXXXII | 509 |
CCXXXIV | 511 |
CCXXXV | 513 |
CCXXXVI | 518 |
CCXXXVII | 520 |
CCXXXVIII | 522 |
CCXL | 523 |
CCXLI | 525 |
CCXLII | 527 |
CCXLIII | 528 |
CCXLIV | 538 |
CCXLV | 541 |
CCXLVI | 543 |
CCXLVII | 547 |
555 | |
Other editions - View all
Explicitly Correlated Wave Functions in Chemistry and Physics: Theory and ... J. Rychlewski No preview available - 2013 |
Common terms and phrases
accuracy accurate adiabatic adiabatic corrections angular ansatz approach approximation atom basis functions basis set BO energies bohr calculations CCSD Cencek Chem Chemical Physics components computed configuration contributions convergence coordinates correlated wave functions correlation energy corresponding Coulomb defined density matrix ECG wave functions eigenvalues electron correlation excited expansion expectation values explicitly correlated wave Fock Gaussian Geminals geminal ground Hamiltonian Hartree Hartree-Fock helium hydrogen molecule Hylleraas integrals interaction internuclear distance Jeziorski Journal of Chemical Klopper Kołos Komasa Kutzelnigg Lett linear matrix elements MBPT method molecular non-adiabatic nonlinear parameters nonrelativistic nuclear nuclei obtained one-electron operator optimization orthogonality pair functions particle perturbation theory Phys polarizability positron positronium potential energy curve quadrupole Quantum Chemistry resonance respect rovibrational Rychlewski Schrödinger equation singlet Slater determinant space spin orbitals spinfree symmetry Szalewicz Table theoretical tion triplet two-electron variational wave function Wolniewicz