Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation

<table>Atom vector displacements of the <svg height="7.9499998" id="M175" style="vertical-align:-0.1638pt" version="1.1" viewbox="0 0 9.1625004 7.9499998" width="9.1625004" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,7.675)"><path d="M509 373q0 -52 -42.5 -118.5t-124.5 -159.5l-94 -107h-27q-22 209 -78 342q-21 48 -41 48q-18 0 -63 -62l-22 21q77 111 125 111q30 0 52 -21.5t38 -75.5q37 -130 52 -285q48 62 74.5 99.5t53.5 87t27 76.5q0 43 -17 60q-5 5 -5 15q0 17 12.5 30.5t28.5 13.5
q21 0 36 -22.5t15 -52.5z" id="x1D708"></path></g>
</svg> C<svg height="6.4625001" id="M176" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 10.1 6.4625001" width="10.1" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,6.4)"><path d="M535 323h-483v50h483v-50zM535 138h-483v50h483v-50z" id="x3D"></path></g>
</svg>O +  <svg height="12.4375" id="M177" style="vertical-align:-0.1638pt" version="1.1" viewbox="0 0 8.9125004 12.4375" width="8.9125004" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,12.162)"><path d="M494 514l-10 -15q-56 76 -106.5 117t-110.5 41q-45 0 -45 -30q0 -28 109 -152q59 -68 86 -118.5t27 -107.5q0 -62 -29.5 -119.5t-86.5 -96.5q-64 -45 -138 -45q-76 0 -121.5 53t-45.5 136q0 74 40.5 135t98.5 95q43 26 87 42q-40 59 -57.5 92t-17.5 62q0 46 39 77.5
t90 31.5q54 0 97.5 -35.5t65 -78.5t28.5 -84zM359 234q0 84 -90 191q-47 -17 -74 -47q-81 -89 -81 -200q0 -71 32.5 -109.5t72.5 -38.5q47 0 80 33t46.5 77.5t13.5 93.5z" id="x1D6FF"></path></g>
</svg>N-H modes <svg height="11.9625" id="M178" style="vertical-align:-3.3907pt" version="1.1" viewbox="0 0 21.2125 11.9625" width="21.2125" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,7.675)"><path d="M509 373q0 -52 -42.5 -118.5t-124.5 -159.5l-94 -107h-27q-22 209 -78 342q-21 48 -41 48q-18 0 -63 -62l-22 21q77 111 125 111q30 0 52 -21.5t38 -75.5q37 -130 52 -285q48 62 74.5 99.5t53.5 87t27 76.5q0 43 -17 60q-5 5 -5 15q0 17 12.5 30.5t28.5 13.5
q21 0 36 -22.5t15 -52.5z" id="x1D708"></path></g>
<g transform="matrix(.012,-0,0,-.012,9.1,11.762)"><path d="M412 140l28 -9q0 -2 -35 -131h-373v23q112 112 161 170q59 70 92 127t33 115q0 63 -31 98t-86 35q-75 0 -137 -93l-22 20l57 81q55 59 135 59q69 0 118.5 -46.5t49.5 -122.5q0 -62 -29.5 -114t-102.5 -130l-141 -149h186q42 0 58.5 10.5t38.5 56.5z" id="x32"></path></g><g transform="matrix(.012,-0,0,-.012,14.811,11.762)"><path d="M153 550l-26 -186q79 31 111 31q90 0 141.5 -51t51.5 -119q0 -93 -89 -166q-85 -69 -173 -71q-32 0 -61.5 11.5t-41.5 23.5q-18 17 -17 34q2 16 22 33q14 9 26 -1q61 -50 124 -50q60 0 93 43.5t33 104.5q0 69 -41.5 110t-121.5 41q-53 0 -102 -20l38 305h286l6 -8
l-26 -65h-233z" id="x35"></path></g>
</svg> and <svg height="11.9625" id="M179" style="vertical-align:-3.3907pt" version="1.1" viewbox="0 0 21.2125 11.9625" width="21.2125" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,7.675)"><path d="M509 373q0 -52 -42.5 -118.5t-124.5 -159.5l-94 -107h-27q-22 209 -78 342q-21 48 -41 48q-18 0 -63 -62l-22 21q77 111 125 111q30 0 52 -21.5t38 -75.5q37 -130 52 -285q48 62 74.5 99.5t53.5 87t27 76.5q0 43 -17 60q-5 5 -5 15q0 17 12.5 30.5t28.5 13.5
q21 0 36 -22.5t15 -52.5z" id="x1D708"></path></g>
<g transform="matrix(.012,-0,0,-.012,9.1,11.762)"><path d="M412 140l28 -9q0 -2 -35 -131h-373v23q112 112 161 170q59 70 92 127t33 115q0 63 -31 98t-86 35q-75 0 -137 -93l-22 20l57 81q55 59 135 59q69 0 118.5 -46.5t49.5 -122.5q0 -62 -29.5 -114t-102.5 -130l-141 -149h186q42 0 58.5 10.5t38.5 56.5z" id="x32"></path></g><g transform="matrix(.012,-0,0,-.012,14.811,11.762)"><path d="M137 343l67 33q37 17 63 17q79 0 129.5 -53t50.5 -131q0 -92 -58 -156.5t-147 -64.5t-147 68t-58 182q0 63 17 119t43 95.5t61.5 72t69 52t67.5 31.5q62 22 128 33l6 -32q-56 -11 -108 -35q-149 -71 -184 -231zM227 337q-47 0 -95 -27q-6 -23 -6 -70q0 -93 36 -155.5
t96 -62.5q53 0 78 45.5t25 105.5q0 68 -35 116t-99 48z" id="x36"></path></g>
</svg>.</table>

The Scientific World Journal

fig5

Figure 5

Figure 5: Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation 

Figure 5 | Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation 