LIFBASE帮助文件

LIFBASE (version 1.9)

http://www.sri.com/cem/lifbase

DATABASE AND SPECTRAL SIMULATION

for OH A-X, OD A-X,

NO A-X, B-X, C-X, D-X

CH A-X, B-X, C-X

CN B-X, N

2

+

B-X,

SiH A-X and CF A-X

by Jorge Luque and David R. Crosley

SRI International

SRI report No. MP 99-009 (1999)

4

d)

Frequencies

: These are calculated from expressions derived from the

corresponding Hamiltonians (most cases this is the N-formalism, known as Brown’s

Hamiltonian

6

), so the accuracy of line-positions may be limited in some cases. The units

are cm

-1

, Å (vacuum) or Å (air).

The nomenclature of the branches is either Hund’s case

a

or

b

. The program

supports both cases switching with the “J” and “N” keys. In Hund’s case

b

the name of

the rotational branches is given by

∆

N =N’-N” rather than

∆

J (N’, excited state; N”,

ground state):

Case a:

∆

N

∆

J

F’F”

(J”) Case b:

∆

J

∆

N

F’F”

(N”)

and

∆

N or

∆

J =-2,-1,0,1,2

!

O,P,Q,R,S

The rotational lines are assigned by N quantum numbers in Hund’s case

b

, this

notation can be changed to J numbers, Hund’s case

a

. The lines with ground state

terms from the spin-orbit F

1

: J=N+1/2 and from F

2

: J=N-1/2. For example:

NO A-X

R

11

(N”=1) [case b] ->

R

11

(J”=1.5) = R

1

(1.5) [case a]

e) Line-strengths or

Hönl-London factors

: Following the analytical expressions

by Kovacs

7

and Earls

8

. The normalization is as suggested by Whiting

9

:

SSJ

J

"

'

"

,' "

()(')(')

∑

=− + +

+

22121

0

δ

ΛΛ

f)

Lifetimes

are calculated by:

τ

vJ

e

vJ

g

A

''

'

""

''

""

=

∑

and normalized to the chosen experimental

τ

v’=0

(in ns).

g)

Predissociation

rates (Kp

v’J’

) and

quenching

(Kq

v’J’

) rate coefficients can be

included in the calculation of fluorescence quantum yields through user provided files.

The program comes with the most accurate predissociation rates known, and the

quenching set to zero. The column title to identify radiative lifetime is

t

r

collision free

lifetime is

t

p

, and the fluorescence quantum yield including quenching is

Y

f

.

Also, one can choose to study a particular vibrational band and obtain a

complete table with the main and the satellite branches. Finally, the program is able to

print or create a file with the selections made.

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