THEORETICAL STUDY OF THE ELECTRONIC STATES WITH SPIN-ORBIT EFFECTS AND ROVIBRATIONAL CALCULATIONS OF THE MOLECULE LiCs

Korek, M.; Houalla, D.

THEORETICAL STUDY OF THE ELECTRONIC STATES WITH SPIN-ORBIT EFFECTS AND ROVIBRATIONAL CALCULATIONS OF THE MOLECULE LiCs

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Date

2007

Authors

Korek, M.

Houalla, D.

Publisher

Ohio State University

Abstract

Due to the advancement in the ultracold alkali atom trapping developments, which are at the root of photoassociation spectroscopy, the potential energy curves have been calculated for the 82 lowest electronic states of the molecule LiCs including the spin orbit effect within the range 3.0a $o$ to 28.0a $o$ of the internuclear distance R for the symmetries $^{1,3}\Sigma $% , $^{1,3}\Pi $, $^{1,3}\Delta $, and $\Omega $=0$ ^{-} $,0$ ^{+} $,1,2,3 a l o n g w i t h t h e s p e c t r o s c o p i c c o n s t a n t s f o r 66 e l e c t r o n i c s t a t e s . T o i n v e s t i g a t e t h e e l e c t r o n i c s t r u c t u r e o f t h e s e e l e c t r o n i c s t a t e s, t h e a t o m s L i a n d C s h a v e b e e n t r e a t e d t h r o u g h n o n − e m p i r i c a l r e l a t i v i s t i c e f f e c t i v e o n e − e l e c t r o n c o r e p o t e n t i a l o f t h e D u r a n d a n d B a r t h e l a t t y p e . G a u s s i a n b a s i s s e t s h a v e b e e n u s e d i n t h i s c a l c u l a t i o n f o r t h e L i a n d C s a t o m s . C o r e v a l e n c e e f f e c t s i n c l u d i n g c o r e − p o l a r i z a t i o n a n d c o r e v a l e n c e c o r r e l a t i o n a r e t a k e n i n t o a c c o u n t b y u s i n g a n l − d e p e n d e n t c o r e − p o l a r i z a t i o n p o t e n t i a l . I n o r d e r t o r e p r o d u c e t h e e x p e r i m e n t a l s p l i t t i n g w i t h a v e r y g o o d a g r e e m e n t f o r L i a n d C s, s e m i − e m p i r i c a l s p i n o r b i t p s e u d o − p o t e n t i a l h a s b e e n d e s i g n e d f o r t h e s e a t o m s . T h e m o l e c u l a r o r b i t a l s o f t h e m o l e c u l e L i C s h a v e b e e n d e r i v e d f r o m s e l f c o n s i s t e n t f i e l d (S C F) c a l c u l a t i o n a n d f u l l v a l e n c e c o n f i g u r a t i o n i n t e r a c t i o n (C I) c a l c u l a t i o n s w e r e p e r f o r m e d . T h e c o r e − c o r e i n t e r a c t i o n c a l c u l a t i o n s a r e p e r f o r m e d a s t h e H a r t r e e − F o c k e n e r g y o f t h e i o n (L i C s)$ % ^{2+} $. T h e c a l c u l a t i o n s w e r e p e r f o r m e d i n a p s e u d o − p o t e n t i a l s c h e m e . T o i n v e s t i g a t e t h e e l e c t r o n i c s t r u c t u r e i n c l u d i n g t h e s p i n − o r b i t e f f e c t s (S O) w e u s e d t h e p a c k a g e C I P S O w h i c h a l l o w s a f u l l C I c a l c u l a t i o n a s w e l l a s p e r t u r b a t i v e C I c a l c u l a t i o n s w i t h S O e f f e c t s . U s i n g t h e c a n o n i c a l f u n c t i o n s a p p r o a c h, t h e v a l u e s o f t h e e i g e n v a l u e E$ {v} $, t h e a b s c i s s a s o f t h e t u r n i n g p o i n t s (R$ {min} $, R$ {max} $), t h e r o t a t i o n a l c o n s t a n t s B$ {v} $, a n d t h e c e n t r i f u g a l d i s t o r t i o n c o n s t a n t s D$ _{v}$ have been calculated up to 76 vibrational levels for 20 states. Through the same approach, the dipole moment functions have been calculated for most of the states in the $\Lambda $− r e p r e s e n t a t i o n a l o n g w i t h t h e v i b r a t i o n a l m a t r i x e l e m e n t s f o r t h e s t a t e s (1)$ ^{1}\Sigma ^{+} $,(1)$ ^{3}\Sigma ^{+} $,(1)$ ^{1}{\Pi } $, a n d (1)$ ^{3}{% \Pi }$. The comparison of the present results with those available in the literature shows a very good agreement.

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Author Institution: Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut, 1107 2809, Lebanon.

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http://hdl.handle.net/1811/31377

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009

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