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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 53, Number 3
JKCSEZ 53(3)
June 20, 2009 
 
Title
 Theoretical Study of the Structures and Binding Energies of
Ca+-(CO)n and Ca+-(CO2)n (n=1,2)

Ca+-(CO)n과 Ca+-(CO2)n (n=1,2)의 구조와 결합에너지에 대한 이론 연구
Author
 Gil Soon Park, Eun Mo Sung*

박길순, 성은모*
Keywords
 Ca+-(CO)n complex, Ca+-(CO2)n complex, Ca+-(CO)n 결합에너지, Ca+-(CO2)n 결합에너지 , Ca+ complex with CO and CO2, Ca+-(C
Abstract
 Ca+-(CO)n,과 Ca+-(CO2)n (n=1,2) complex에 대한 구조와 결합 에너지를 MP2/6-311++G(2d,p) 방 법과 B3LYP/6-311++G(2d,p) 방법에 의해 계산하였고 vibrational frequencies도 계산하였다. Ca+-(CO)n의 경우 C-bonded complex와 O-bonded complex가 다 가능함을 보였고, Ca+-(CO)2에서는 선형과 C2v 형태가 나타남을 볼 수 있었으며 더 안정한 형태는 C2v 구조로 밝혀졌다. Ca+-(CO2)2에서도 선형과 C2v 형태를 볼 수 있는데 이 경우는 선형이 근소한 에너지 차이로 더 안정한 것으로 나타났다.

The optimized structures and vibrational frequencies for Ca+-(CO)n and Ca+-(CO2)n (n=1,2) complexes were calculated with MP2 and B3LYP methods employing 6-311++G(2d,p) basis sets. Also the binding energies were investigated for all complexes to compare the stabilities. For Ca+-(CO)n C-bonded complexes are more stable than O-bonded complexes. Two stable conformations, linear and C2v form, are possible for Ca+-(CO)2 complexes and the C2v form is more stable than the linear form. Ca+-(CO2)2 also has two possible conformations and linear form has slightly lower energy than C2v form.

Page
 272 - 278
Full Text
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