Dynamic second-order hyperpolarizabilities of Si2C and Si3C clusters using coupled cluster singles-and-doubles response approach

作者：Lan You Zhao^*; Feng Yun Long

来源：Chemical Physics Letters, 2011, 501(4-6): 409-413.

DOI：10.1016/j.cplett.2010.11.029

We investigate the dynamic second-order hyperpolarizabilities gamma(-3 omega; omega, omega, omega) (indicated by gamma(THG)) of the Si2C and Si3C clusters using the highly accurate coupled cluster singles-and-doubles (CCSD) response approach. The static c values of the Si2C and Si3C clusters are 1.99 x 10(-35) and 3.16 x 10(-35) esu, respectively. Similar to the alpha values, the gamma values of the Si2C and Si3C clusters are smaller than those of the Si-3 and Si-4 clusters, respectively, which is related to much smaller static gamma value of the C atom than the Si atom.

• 出版日期2011-1-7
• 单位浙江师范大学