A study of the predissociation in the A1Π state of BH

Gustafsson, Ove; Rittby, Magnus

doi:10.1016/0022-2852(88)90242-1

Cited by 20 publications

(17 citation statements)

References 27 publications

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“…For the two most important states, X 1 R + and A 1 P , the spectroscopic constants have been determined with basis sets of increasing quality, including the 1s correlation. The results obtained for D e and H b are not in agreement with those reported by Huber and Herzberg [1], Gusta son and Rittby [5] and Persico [13], while they con® rm the results of Bauschlicher et al [11]. …”

Section: Discussioncontrasting

confidence: 83%

A full configuration interaction study of the low-lying states of the BH molecule

1997

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A full con® guration interaction study on the BH molecule is presented. The potential energy curves of 20 di erent electronic states have been calculated correlating the four valence electrons. On the two most important states, i.e. the X 1 R + and A 1 P states, a complete study has been performed. This includes the e ect of core electron correlation, estimated via truncated con® guration interaction techniques. The dissociation energy of the molecule in the two states and the height of the predissociative barrier in the A 1 P state have been determined with basis sets of increasing quality. IntroductionThe BH molecule has been widely studied both by experimentalists and theoreticians, and a large quantity of data on the spectroscopic properties of various electronic states is available. Nevertheless it appears that, in some cases, the experimental and theoretical results are inconsistent, and it is thus interesting to perform calculations on a small system like this. In this paper a comprehensive study on the BH molecule at the full con® guration interaction (FCI) level is presented. Twenty di erent electronic states of the molecule were studied at the FCI level, correlating the four valence electrons, and the electronic potential curves for all of them were determined. The results obtained at this level give useful information on the behaviour of the molecule in its di erent states, and can also be used as benchmarks to test approximate methods.We then concentrated on the X

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Section: Discussioncontrasting

confidence: 83%

A full configuration interaction study of the low-lying states of the BH molecule

1997

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“…An incorrect J assignment was found in the published data of the 1-0 band of the B 1 R + À X 1 R + system of BD, making them inconsistent with the more accurate data from the A 1 P À X 1 R + system. With the correct J assignment, the v = 1 0 interval in the X 1 R + , A 1 P and B 1 R + states of 11 BD were determined to be 1690.773, 1581.095 and 1687.90 cm À1 , respectively. The values listed in Huber and Herzberg's book differ from the above values by $2B, because they are based on an incorrect J assignment.…”

Section: Introductionmentioning

confidence: 99%

“…Based on the predissociation in the A 1 P state, Herzberg [10] predicted a dissociation energy of D 0 < 28 350 cm À1 for the X 1 R + ground state of BH. Predissociation in the A 1 P state, lifetimes of the v 0 = 0, 1 and 2 levels, and the rates of tunneling through the barrier of the A 1 P state were further studied [11][12][13], and the best experimented value for the dissociation energy of BH was obtained by Persico [13] to be D e = 29 420 ± 30 cm À1 . This value corresponds to D 0 = 28 250 cm À1 (80.8 kcal/mol), and agrees well with the ab initio value of 81.5 kcal/mol reported by Langhoff and co-workers [2].…”

Section: Introductionmentioning

confidence: 99%

“…The spectroscopic constants for the X 1 R + , A 1 P and B 1 R + states of 11 BH and 11 BD are listed in Tables 3 and 4. The technique of sequential rounding and refitting [21] has been applied to these constant in order to minimize the number of digits required to accurately reproduce the Table 1 Combination differences for the BD molecule.…”

Section: Introductionmentioning

confidence: 99%

“…The v = 1 0 interval in the X 1 R + ground state of 11 BD is now known accurately to be 1690.773 cm À1 . The value listed in Huber and Herzberg's book [22] is 1703.26 cm À1 , which is based on an incorrect J assignment, and differs from the correct value by $2B.…”

Section: Introductionmentioning

confidence: 99%

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