000			05281cam a2200649Ia 4500
001			ocm77536850
003			OCoLC
005			20141103172211.0
006			m o d
007			cr cnu---unuuu
008			070105s2005 ne a ob 111 0 eng d
040			_aN$T _beng _epn _cN$T _dYDXCP _dOCLCG _dOCLCQ _dMERUC _dOCLCQ _dIDEBK _dOCLCQ _dOPELS _dOCLCQ _dOCLCF _dOCLCQ
019			_a441758892
020			_a0080461719 (electronic bk.)
020			_a9780080461717 (electronic bk.)
020			_a0120348500 (electronic bk.)
020			_a9780120348503 (electronic bk.)
029	1		_aDEBSZ _b405292805
029	1		_aYDXCP _b2503816
035			_a(OCoLC)77536850 _z(OCoLC)441758892
050		4	_aQD462.A1 _bR47 2005eb
072		7	_aSCI _x013050 _2bisacsh
082	0	4	_a541/.28 _222
049			_aTEFA
245	0	0	_aResponse theory and molecular properties _h[electronic resource] : _ba tribute to Jan Linderberg and Poul J�rgensen / _ceditors, John R. Sabin, Erkki Bra�ndas ; guest editor, Hans J�rgen Aa. Jensen.
260			_aAmsterdam ; _aBoston : _bElsevier Academic Press, _c�2005.
300			_a1 online resource (xxix, 319 pages) : _billustrations.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
490	1		_aAdvances in quantum chemistry, _x0065-3276 ; _vv. 50
500			_aPapers presented at a conference held May 5-8, 2004 at Sandbjerg Estate, Denmark.
504			_aIncludes bibliographical references and index.
505	0		_aJan Linderberg, Scientist, Teacher, Friend -- Poul J�rgensen and His Science -- Multi-Photon Absorption of Molecules -- Two-Bond Spin-Spin Coupling Constants (2hJX-Y) Across X-H-Y Hydrogen Bonds: Some Fundamental Questions -- Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2) -- Angular Symmetry and Hylleraas Coordinates in Four-Body Problems -- The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations -- Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study) -- A Theoretical Model to Calculate Fundamental Physical Parameters for Molecule-Particle Interactions -- Birefringences: A Challenge for Both Theory and Experiment -- The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism -- Response of a Molecule to Adding or Removing an Electron -- A Non-Iterative Numerical Solver of Poisson and Helmholtz Equations Using High-Order Finite-Element Functions -- Some Trends in Relativistic and Electron Correlation Effects in Electric Properties of Small Molecules -- Restricted Density Functional Response Theory for Open-Shell Systems -- The Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP).
520			_aAdvances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.
588			_aDescription based on print version record.
650		0	_aQuantum chemistry _vCongresses.
650		7	_aSCIENCE _xChemistry _xPhysical & Theoretical. _2bisacsh
650		7	_aQuantum chemistry. _2fast _0(OCoLC)fst01085086
653	1		_aResponse theory
653	1		_aMolecular properties
655		4	_aElectronic books.
655		7	_aConference proceedings. _2fast _0(OCoLC)fst01423772
700	1		_aLinderberg, Jan.
700	1		_aJ�rgensen, Poul, _d1944-
700	1		_aSabin, John R.
700	1		_aBr�andas, Erkki.
700	1		_aJensen, Hans J�rgen Aa.
776	0	8	_iPrint version: _tResponse theory and molecular properties. _dAmsterdam ; Boston : Elsevier Academic Press, �2005 _z0120348500 _w(OCoLC)63702392
830		0	_aAdvances in quantum chemistry ; _vv. 50.
856	4	0	_3ScienceDirect _uhttp://www.sciencedirect.com/science/book/9780120348503
938			_aEBSCOhost _bEBSC _n166873
938			_aIngram Digital eBook Collection _bIDEB _n63042
938			_aYBP Library Services _bYANK _n2503816
942			_cEB
994			_aC0 _bTEF
999			_c20939 _d20939