An ab initio study of the internal conversion rate from the first singlet excited state to the ground state in formaldehyde

1996 ◽  
Vol 105 (14) ◽  
pp. 5927-5938 ◽  
Author(s):  
Tohru Nakajima ◽  
Shigeki Kato
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ground State ◽  
Conversion Rate ◽  
Internal Conversion ◽  
Singlet Excited State ◽  
Ab Initio Study

Ab initio study of the ground state and the first excited state of the rectangular (D2h)N4 molecule

2001 ◽  
Vol 347 (1-3) ◽  
pp. 220-228 ◽  
Author(s):  
Martina Bittererová ◽  
Henric Östmark ◽  
Tore Brinck
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
First Excited State

scholarly journals Ab Initio Study of the Possible Single-Center Units for Binuclear Iron Complex [Fe2(bpym)3Cl4]

2008 ◽  
Vol 3 (2) ◽  
pp. 114-118
Author(s):  
Andrei Tihonovschi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Iron Complex ◽  
Ab Initio Study ◽  
Single Center ◽  
Singlet States ◽  
First Excited State ◽  
Binuclear Iron

In present work we study two possible single-center units for binuclear iron complex Fe2(bpym)3Cl4 –[Fe(bpym)3]2+ and Fe(bpym)2Cl2. The obtained ground states for both studied systems are singlet states. In the case of Fe(bpym)2Cl2 the lowest excited states were calculated to be 240cm-1 (triplet) and 660cm-1 (quintet) above the ground state and so are placed according to Lande rule. These states could be populated at room temperatures. For [Fe(bpym)3]2+ first excited state was found to be about 6000cm-1 above the ground state and so cannot be populated at normal temperatures.

scholarly journals Ab Initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States

2019 ◽  
Vol 882 (2) ◽  
pp. 86 ◽  
Author(s):  
Zhongxing Xu ◽  
Nan Luo ◽  
S. R. Federman ◽  
William M. Jackson ◽  
Cheuk-Yiu Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Electronic States ◽  
Ab Initio Study ◽  
Excited Electronic States
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