Predissociation of the A 2Sigma+, C 2Sigma+ and D 2Sigma+ levels of 4HeH from a multistate close-coupling scattering approach

We have implemented a multistate close-coupling scattering approach to the calculation of the positions and partial and total widths of the rovibrational levels of the 2Sigma+ states of the 4HeH excimer molecule. Good agreement with available experimental data is obtained while a number of predictions are made. The results of the present multistate approach (MSA) are compared to those of the two-state approach (TSA), previously applied by a number of methods. Only for the lowest bound excited state, the A 2Sigma+, is there agreement, signifying the dominance of the A-X 2Sigma+ interaction. For the higher lying C and D 2Sigma+ states, the MSA produces significantly different results. The same should apply to similar situations in other excimer spectra.

[1]  I. Petsalakis,et al.  Many‐Electron, many‐photon theory of nonstationary states , 1994 .

[2]  R. Buenker,et al.  Calculation of predissociation resonances for the A 2 Sigma + state of HeH with the complex coordinate method in a diabatic Hamiltonian representation , 1992 .

[3]  I. Petsalakis,et al.  Theory and ab initio calculation of partial widths and interchannel coupling in predissociating diatomic states: application to HeF , 1991 .

[4]  A. B. Alekseyev,et al.  Theoretical study of the HeH (B 2Π) fluorescence and predissociation , 1991 .

[5]  S. Peyerimhoff,et al.  Resonances and bound rovibrational levels in the interacting X, A, C, and D states of HeH, HeD, 3HeH, and 3HeD , 1991 .

[6]  I. Petsalakis,et al.  Distributed complex Gaussian basis sets: A useful function space for the solution of predissociation problems via the complex eigenvalue Schrödinger equation. Application to the isotope effect of NeH, NeD , 1990 .

[7]  W. Ketterle The emission spectrum of helium hydride. IV. Bands near 4100 and 4600 A , 1990 .

[8]  R. Buenker,et al.  Theoretical treatment of predissociation in the A 2Σ+, B 2Π, and C 2Σ+ states of HeH , 1990 .

[9]  Walther,et al.  High Rydberg states of helium hydride. , 1989, Physical review. A, General physics.

[10]  R. L. Brooks,et al.  Helium hydride emission spectra at 550 and 640 nm , 1988 .

[11]  Buenker,et al.  Radiative dissociation and predissociation in HeH and NeH: A theoretical treatment using square-integrable functions. , 1988, Physical review. A, General physics.

[12]  H. Walther,et al.  The emission spectrum of helium hydride. I. Bands near 8000 Å , 1988 .

[13]  J. R. Peterson,et al.  Decay of the C 2Σ+ quasibound states of HeH: An experimental and theoretical study , 1988 .

[14]  R. Buenker,et al.  Non-adiabatic interactions between the C 2Σ+ and D 2Σ+ electronic states of HeH , 1988 .

[15]  R. Buenker,et al.  Theoretical dipole transition moments for transitions between bound electronic states and non-adiabatic coupling matrix elements between 2Σ+ of HeH , 1987 .

[16]  D. Fussen,et al.  Decay of the A-2-sigma+ and B-2-pi Quasi-bound States of Heh , 1987 .

[17]  R. L. Brooks,et al.  Rotational perturbation between two electronically excited states of 4HeD , 1987 .

[18]  R. Buenker,et al.  Theoretical dipole transition moments for the transitions to the ground state X2σ+ from the A2σ+, B2Π, C2σ+, D2σ+ and E2Π states and for the B 2?A 2:+ system in HeH , 1987 .

[19]  Brooks,et al.  Emission spectra of helium hydride at 4.2 K. , 1987, Physical review letters.

[20]  Bae,et al.  Bound excited states of HeH: Predissociation of A 2 Sigma + and radiative dissociation from B 2 Pi. , 1986, Physical review. A, General physics.

[21]  van der Zande WJ,et al.  Dissociative charge exchange of HeH+: An experimental study of the HeH molecule. , 1986, Physical review letters.

[22]  Walther,et al.  Emission spectra of bound helium hydride. , 1985, Physical review letters.

[23]  Möller,et al.  Observation of fluorescence of the HeH molecule. , 1985, Physical review letters.

[24]  G. Drolshagen,et al.  THE ADIABATIC-DIABATIC APPROACH TO VIBRATIONAL INELASTIC SCATTERING: A BREATHING-SPHERE STUDY , 1983 .

[25]  C. J. Ashton,et al.  Rotational predissociation of the Ar⋅HCl van der Waals complex: Close‐coupled scattering calculations , 1983 .

[26]  J. Durup,et al.  Predissociation rates of the A 1Π state of CH , 1983 .

[27]  A. Dalgarno,et al.  Charge transfer of multiply charged ions at thermal energies , 1981 .

[28]  A. Bandrauk,et al.  Theoretical analysis of the predissociation of the A 2Σ+ state of OH , 1980 .

[29]  G. Drolshagen,et al.  The adiabatic‐diabatic approach to vibrational inelastic scattering: Theory and study of a simple collinear model , 1980 .

[30]  A. Dalgarno,et al.  Diabatic molecular states , 1979 .

[31]  B. R. Johnson The renormalized Numerov method applied to calculating bound states of the coupled‐channel Schroedinger equation , 1978 .

[32]  B. R. Johnson New numerical methods applied to solving the one‐dimensional eigenvalue problem , 1977 .

[33]  M. Baer Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangement , 1975 .

[34]  B. R. Johnson,et al.  The multichannel log-derivative method for scattering calculations , 1973 .