Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Competition between Alkalide Characteristics and Nonlinear Optical
  Properties in OLi3-M-Li3O (M=Li, Na and K) Complexes   Alkalides possess enhanced nonlinear optical (NLO) responses due to
localization of excess electrons on alkali metals. We have proposed a new class
of alkalides by sandwiching alkali atoms (M) between two Li3O superalkali
clusters at MP2/6-311++G(d,p) level. We notice a competition between alkalide
characteristics and NLO properties in OLi3-M-Li3O (M=Li, Na and K) isomers. For
instance, the atomic charge on M (qM) in D2h structure is -0.58e for M=Li and
its first static mean hyperpolarizablity (\b{eta}o) is 1 a.u., but in C2v
structure, qM=-0.12e and \b{eta}o= 3.4*103 a.u. More interestingly, the
\b{eta}o value for M=K (C2v) increases to 1.9*104 a.u. in which qM=0.24e. These
findings may provide new insights into the design of alkalides, an unusual
class of salts and consequently, lead to further researches in this direction.

17
The categories of this paper are: q-fin
21
The categories of this paper are: adap-org
18
The categories of this paper are: econ
12
The categories of this paper are: nucl-th
37
The categories of this paper are: supr-con
6
The categories of this paper are: astro-ph
15
The categories of this paper are: nucl-ex
31
The categories of this paper are: ao-sci
20
The categories of this paper are: acc-phys
16
The categories of this paper are: stat
0
The categories of this paper are: hep-ph
30
The categories of this paper are: q-alg
34
The categories of this paper are: chem-ph
19
The categories of this paper are: eess
10
The categories of this paper are: q-bio
14
The categories of this paper are: math-ph