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154
parative theoretical and spectroscopic vibrational study). In: Jensen hJA (ed) Advances in
quantum chemistry, vol 50. Response theory and molecular properties, Elsevier Academic
Press Inc, San diego, pp 91–124
99. Atkins PW, Barron Ld (1969) Rayleigh scattering of polarized photons by molecules. mol
Phys 16:453–466
100. Barron Ld, Buckingham Ad (1971) Rayleigh and Raman scattering from optically active
molecules. mol Phys 20:1111–1119
101. Barron Ld, Bogaard mP, Buckingham Ad (1973) Raman scattering of circularly polarized
light by optically active molecules. J Am Chem Soc 95:603–605
102. hug W, Kint S, Bailey, Scherer JR (1975) Raman circular intensity differential spectroscopy.
Spectra of (–)-.alpha.-pinene and (+)-.alpha.-phenylethylamine. J Am Chem Soc 97:5589–5590
103. Nafie LA (2008) theory of Raman scattering and Raman optical activity: near-resonance
theory and levels of approximation. theo Chem Acc 119:39–55
104. Ruud K, thorvaldsen AJ (2010) theoretical approaches to the calculation of Raman optical
activity spectra. Chirality 21:E54–E67
105. Cheeseman JR, Frisch mJ (2011) Basis set dependence of vibrational Raman and Raman
optical activity intensities, J Comp theor Chem 7:3323–3334
106. Polavarapu PL (1990) Ab initio Raman and Raman optical activity spectra. J Phys Chem
94:8106–8112
107. helgaker t, Ruud K, Bak KL, Jørgensen P, olsen J (1994) vibrational Raman optical activity calculations using London atomic orbitals. Faraday discuss 99:165–180
108. Ruud K, Helgaker T, Bouř P (2002) Gauge-origin independent density-functional theory
calculations of vibrational Raman optical activity. J Phys Chem A 106:7448–7455
109. Barron Ld, Buckingham Ad (2010) vibrational optical activity. Chem Phys Lett
492:199–213
110. Weymuth t, haag mP, Kiewisch K, Luber S, Schenk S, Jacob CR, herrmann C, Neugebauer J, Reiher m (2012) movIPAC: vibrational spectroscopy with a robust meta-program for
massively parallel standard and inverse calculations. J Comput Chem 33:2186–2198
111. Cappelli C, Bloino J, Lipparini F, Barone v (2012) toward ab Initio anharmonic vibrational
circular dichroism spectra in the condensed phase. J Phys Chem Lett 3:1766–1773
112. Bloino J, Biczysko m, Barone v (2012) general perturbative approach for spectroscopy, thermodynamics, and kinetics: methodological background and benchmark Studies. J
Chem theory Comput 8:1015–1036
113. Bloino J, Barone v (2012) A second-order perturbation theory route to vibrational averages
and transition properties of molecules: general formulation and application to infrared and
vibrational circular dichroism spectroscopies. J Chem Phys 136:124108–124123
114. Jacob CR, Reiher m (2009) Localizing normal modes in large molecules. J Chem Phys
130:084106–084121
115. tomasi J, mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models. Chem Rev 105:2999–3093
116. Cramer CJ, truhlar dg (1999) Implicit solvation models: equilibria, structure, spectra and
dynamics. Chem Rev 99:2161–2200
117. Cammi R, mennucci B, tomassi J (2003) Computational modelling of the solvent effects
on molecular properties: an overview of the polarizable continuum model (PCm) approach.
In: Leszczynski J (ed) Computational chemistry, review of current trends, vol 8. World
Scientific, Singapore, pp 1–80
118. Rivail JL, Rinaldi d (1996) Liquid-state quantum chemistry: computational applications of
the polarizable continuum models. In: Leszczynski J (ed) Computational chemistry, review
of current trends, vol 1. World Scientific, Singapore, pp 139–174
119. monard g, Rivail JL (2012) Solvent effects in quantum chemistry. In Leszczynski J (ed.)
handbook of computational chemistry, Springer, Netherlands, pp. 561–571
120. Pecul m, Ruud K (2007) Solvent effects on natural optical activity. In mennucci B, Cammi
R (eds) Continuum solvation models in chemical physics: from theory to applications. Wiley, vCh, Weinheim, pp 206–219