Electric dipole hyperpolarizability and quadrupole polarizability of methane from finite-field coupled cluster and fourth-order many-body perturbation theory calculations

✍ Scribed by George Maroulis

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 562 KB
• Volume: 226
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00719-5

✦ Synopsis

We rely on a finite-field approach to calculate the static dipole ((u) and quadrupole ( C) polarizability and the first (/3) and second ( y) dipole hyperpolarizability of methane. Our best, CCSD( T) values for LY, /II and the mean value of y and C, obtained at&=2.052 aowitha (lls7p4d2f/6s2pld)[6s4p4d2f/4s2pld] basis set, area= 16.39 e* aaE;',jk -8.31 e3aeEb2, jk2312 e' ad Eb3 and c=60.45 e* a$ EC'. The derivatives of (Y, fi and y (symmetric stretch) at & were calculated at the SDQ-MP4 level of theory with a (1 ls7p4dlf/6s2pld)[6s4p4dlf/4s2pld] basis set: (da/dR),=15.7 ez us E;', (dp/dR),= -25.3 e'aa EC* and (dT/clR),=37.4~ lO*e'a$ EC".