Ab initio vibrational spectrum of ( 2 Σ + ) He – MgH 2

• Published in: Chemical physics letters Vol. 468; no. 4; pp. 299 - 306
• Main Authors: Page, Alister J., von Nagy-Felsobuki, Ellak I.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2009
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2008.12.024

The vibrational spectrum and structure of
(
2
Σ
+
)
HMgHe
2
+
has been investigated using relativistically-corrected UCCSD(T) potential energy surface.
The vibrational spectrum and structure of
(
2
Σ
+
)
He
–
MgH
2
+
has been investigated using relativistically-corrected UCCSD(T). Vibrational wave functions for low-lying
l
=
0
states were obtained numerically using a
w
co-ordinate Eckart–Watson vibrational Hamiltonian, in conjunction with an embedded analytical UCCSD(T) potential. For the ground vibrational state, vibration-averaged Mg–H and Mg–He bond lengths differ by −33 and 53
m
a
0 from those corresponding to the
ab initio potential surface minimum. Vibration transition moment integrals and associated radiative properties of
(
2
Σ
+
)
He
–
MgH
2
+
have been calculated using an adapted quadrature scheme, in conjunction with an embedded analytical UCCSD(T) dipole moment function.